Molecule SMILES: CC1CC2C1C2(C)O
Rotational constants A, B, C (GHz): 3.98451, 1.44136, 1.37162
Dipole moment mu (Debye): 1.2704
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1020.0438
Zero-point vibrational energy (Hartree): 0.175889
Internal energy at 0 K (Hartree): -348.976933
Internal energy at 298.15 K (Hartree): -348.968547
Enthalpy at 298.15 K (Hartree): -348.967602
Free energy at 298.15 K (Hartree): -349.008916
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -1871.027270066
Atomization energy at 298.15 K (kcal/mol): -1883.5404270351
Atomization enthalpy at 298.15 K (kcal/mol): -1894.802331058
Atomization free energy at 298.15 K (kcal/mol): -1737.5981488691