Molecule SMILES: N=C1OC(=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.55651, 1.88714, 1.30396
Dipole moment mu (Debye): 3.2038
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 963.3817
Zero-point vibrational energy (Hartree): 0.127047
Internal energy at 0 K (Hartree): -437.926743
Internal energy at 298.15 K (Hartree): -437.919929
Enthalpy at 298.15 K (Hartree): -437.918984
Free energy at 298.15 K (Hartree): -437.958027
Heat capacity at 298.15 K (cal/mol K): 26.961
Atomization energy at 0 K (kcal/mol): -1651.089758129
Atomization energy at 298.15 K (kcal/mol): -1661.0345207611
Atomization enthalpy at 298.15 K (kcal/mol): -1669.923813255
Atomization free energy at 298.15 K (kcal/mol): -1540.958163575