Molecule SMILES: CC1CC2CC2C1(C)O
Rotational constants A, B, C (GHz): 1.97983, 1.70836, 1.42592
Dipole moment mu (Debye): 1.2305
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1105.212
Zero-point vibrational energy (Hartree): 0.205921
Internal energy at 0 K (Hartree): -388.295321
Internal energy at 298.15 K (Hartree): -388.286196
Enthalpy at 298.15 K (Hartree): -388.285252
Free energy at 298.15 K (Hartree): -388.328145
Heat capacity at 298.15 K (cal/mol K): 36.97
Atomization energy at 0 K (kcal/mol): -2166.6279346961
Atomization energy at 298.15 K (kcal/mol): -2181.3436482551
Atomization enthalpy at 298.15 K (kcal/mol): -2194.384540293
Atomization free energy at 298.15 K (kcal/mol): -2011.2284683911