Molecule SMILES: CC1CC2(CN12)C1CO1
Rotational constants A, B, C (GHz): 3.92765, 1.11935, 1.04594
Dipole moment mu (Debye): 2.0245
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1230.8807
Zero-point vibrational energy (Hartree): 0.170778
Internal energy at 0 K (Hartree): -403.081325
Internal energy at 298.15 K (Hartree): -403.072853
Enthalpy at 298.15 K (Hartree): -403.071909
Free energy at 298.15 K (Hartree): -403.114537
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1884.081967302
Atomization energy at 298.15 K (kcal/mol): -1896.5411584971
Atomization enthalpy at 298.15 K (kcal/mol): -1907.80306252
Atomization free energy at 298.15 K (kcal/mol): -1748.6743102281