Molecule SMILES: O=CC1N2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.43328, 1.5316, 1.11664
Dipole moment mu (Debye): 1.6517
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1080.0738
Zero-point vibrational energy (Hartree): 0.122866
Internal energy at 0 K (Hartree): -437.806267
Internal energy at 298.15 K (Hartree): -437.798156
Enthalpy at 298.15 K (Hartree): -437.797211
Free energy at 298.15 K (Hartree): -437.839877
Heat capacity at 298.15 K (cal/mol K): 29.07
Atomization energy at 0 K (kcal/mol): -1575.489983845
Atomization energy at 298.15 K (kcal/mol): -1584.6208673041
Atomization enthalpy at 298.15 K (kcal/mol): -1593.510159798
Atomization free energy at 298.15 K (kcal/mol): -1466.8179752251