Molecule SMILES: CN1CC1C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.35213, 1.3188, 1.18229
Dipole moment mu (Debye): 1.79
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1124.3086
Zero-point vibrational energy (Hartree): 0.170759
Internal energy at 0 K (Hartree): -403.043213
Internal energy at 298.15 K (Hartree): -403.035119
Enthalpy at 298.15 K (Hartree): -403.034175
Free energy at 298.15 K (Hartree): -403.075804
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -1860.166344294
Atomization energy at 298.15 K (kcal/mol): -1872.8627338911
Atomization enthalpy at 298.15 K (kcal/mol): -1884.124637914
Atomization free energy at 298.15 K (kcal/mol): -1724.369004131