Molecule SMILES: O=CC1CC2(CN12)C=O
Rotational constants A, B, C (GHz): 4.36456, 1.0411, 0.96047
Dipole moment mu (Debye): 1.791
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1201.7727
Zero-point vibrational energy (Hartree): 0.122409
Internal energy at 0 K (Hartree): -437.851458
Internal energy at 298.15 K (Hartree): -437.843128
Enthalpy at 298.15 K (Hartree): -437.842183
Free energy at 298.15 K (Hartree): -437.88527
Heat capacity at 298.15 K (cal/mol K): 29.758
Atomization energy at 0 K (kcal/mol): -1603.8477430641
Atomization energy at 298.15 K (kcal/mol): -1612.841202052
Atomization enthalpy at 298.15 K (kcal/mol): -1621.730494546
Atomization free energy at 298.15 K (kcal/mol): -1495.3024912621