Molecule SMILES: CC1(C)C2CC1C(O)C2
Rotational constants A, B, C (GHz): 2.4085, 1.63192, 1.33083
Dipole moment mu (Debye): 1.3294
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1099.0036
Zero-point vibrational energy (Hartree): 0.206591
Internal energy at 0 K (Hartree): -388.279572
Internal energy at 298.15 K (Hartree): -388.270726
Enthalpy at 298.15 K (Hartree): -388.269781
Free energy at 298.15 K (Hartree): -388.312182
Heat capacity at 298.15 K (cal/mol K): 35.979
Atomization energy at 0 K (kcal/mol): -2156.745295455
Atomization energy at 298.15 K (kcal/mol): -2171.6360840251
Atomization enthalpy at 298.15 K (kcal/mol): -2184.676348554
Atomization free energy at 298.15 K (kcal/mol): -2001.2115422241