Molecule SMILES: N=C1CC2CC2C(=O)O1
Rotational constants A, B, C (GHz): 2.39741, 1.83442, 1.22187
Dipole moment mu (Debye): 3.4607
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1007.5717
Zero-point vibrational energy (Hartree): 0.126114
Internal energy at 0 K (Hartree): -437.930008
Internal energy at 298.15 K (Hartree): -437.922757
Enthalpy at 298.15 K (Hartree): -437.921813
Free energy at 298.15 K (Hartree): -437.961932
Heat capacity at 298.15 K (cal/mol K): 28.071
Atomization energy at 0 K (kcal/mol): -1653.138575014
Atomization energy at 298.15 K (kcal/mol): -1662.8091162131
Atomization enthalpy at 298.15 K (kcal/mol): -1671.699036216
Atomization free energy at 298.15 K (kcal/mol): -1543.40858622