Molecule SMILES: N=C1CC2(CC2)C(=O)O1
Rotational constants A, B, C (GHz): 3.03284, 1.47177, 1.08151
Dipole moment mu (Debye): 2.8895
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1088.2573
Zero-point vibrational energy (Hartree): 0.125091
Internal energy at 0 K (Hartree): -437.936019
Internal energy at 298.15 K (Hartree): -437.928391
Enthalpy at 298.15 K (Hartree): -437.927446
Free energy at 298.15 K (Hartree): -437.968934
Heat capacity at 298.15 K (cal/mol K): 28.849
Atomization energy at 0 K (kcal/mol): -1656.910531613
Atomization energy at 298.15 K (kcal/mol): -1666.344501919
Atomization enthalpy at 298.15 K (kcal/mol): -1675.233794413
Atomization free energy at 298.15 K (kcal/mol): -1547.802404238