Molecule SMILES: CN1CC1(C)CC1CO1
Rotational constants A, B, C (GHz): 3.15934, 0.95012, 0.94355
Dipole moment mu (Debye): 1.0337
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1407.1279
Zero-point vibrational energy (Hartree): 0.192085
Internal energy at 0 K (Hartree): -404.297347
Internal energy at 298.15 K (Hartree): -404.287404
Enthalpy at 298.15 K (Hartree): -404.28646
Free energy at 298.15 K (Hartree): -404.332662
Heat capacity at 298.15 K (cal/mol K): 36.642
Atomization energy at 0 K (kcal/mol): -2019.295096586
Atomization energy at 298.15 K (kcal/mol): -2032.60832753
Atomization enthalpy at 298.15 K (kcal/mol): -2045.056223563
Atomization free energy at 298.15 K (kcal/mol): -1871.8361291671