Molecule SMILES: CC1N2C(C)CC12C=O
Rotational constants A, B, C (GHz): 2.75148, 1.27472, 1.04441
Dipole moment mu (Debye): 3.1773
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1222.5052
Zero-point vibrational energy (Hartree): 0.169542
Internal energy at 0 K (Hartree): -403.118911
Internal energy at 298.15 K (Hartree): -403.109735
Enthalpy at 298.15 K (Hartree): -403.108791
Free energy at 298.15 K (Hartree): -403.152542
Heat capacity at 298.15 K (cal/mol K): 34.411
Atomization energy at 0 K (kcal/mol): -1907.6675205761
Atomization energy at 298.15 K (kcal/mol): -1919.6849454351
Atomization enthalpy at 298.15 K (kcal/mol): -1930.946849458
Atomization free energy at 298.15 K (kcal/mol): -1772.522789773