Molecule SMILES: CC1C2CC3(CN3)C12O
Rotational constants A, B, C (GHz): 2.28697, 1.57602, 1.35587
Dipole moment mu (Debye): 1.0554
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1079.6874
Zero-point vibrational energy (Hartree): 0.170385
Internal energy at 0 K (Hartree): -403.086761
Internal energy at 298.15 K (Hartree): -403.077951
Enthalpy at 298.15 K (Hartree): -403.077007
Free energy at 298.15 K (Hartree): -403.11968
Heat capacity at 298.15 K (cal/mol K): 34.318
Atomization energy at 0 K (kcal/mol): -1887.4931062261
Atomization energy at 298.15 K (kcal/mol): -1899.7401993791
Atomization enthalpy at 298.15 K (kcal/mol): -1911.002103402
Atomization free energy at 298.15 K (kcal/mol): -1751.9015890151