Molecule SMILES: CC1CC2(NC12C)C=O
Rotational constants A, B, C (GHz): 2.7053, 1.28547, 1.04904
Dipole moment mu (Debye): 3.218
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1221.7096
Zero-point vibrational energy (Hartree): 0.169324
Internal energy at 0 K (Hartree): -403.130746
Internal energy at 298.15 K (Hartree): -403.121496
Enthalpy at 298.15 K (Hartree): -403.120552
Free energy at 298.15 K (Hartree): -403.164429
Heat capacity at 298.15 K (cal/mol K): 34.726
Atomization energy at 0 K (kcal/mol): -1915.094089591
Atomization energy at 298.15 K (kcal/mol): -1927.065078784
Atomization enthalpy at 298.15 K (kcal/mol): -1938.326982807
Atomization free energy at 298.15 K (kcal/mol): -1779.981989256