Molecule SMILES: CC1C2CC1C(O)CC2
Rotational constants A, B, C (GHz): 2.28971, 1.52837, 1.20962
Dipole moment mu (Debye): 1.6209
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1164.1708
Zero-point vibrational energy (Hartree): 0.208118
Internal energy at 0 K (Hartree): -388.293383
Internal energy at 298.15 K (Hartree): -388.284862
Enthalpy at 298.15 K (Hartree): -388.283918
Free energy at 298.15 K (Hartree): -388.325901
Heat capacity at 298.15 K (cal/mol K): 34.536
Atomization energy at 0 K (kcal/mol): -2165.4118222541
Atomization energy at 298.15 K (kcal/mol): -2180.5065512491
Atomization enthalpy at 298.15 K (kcal/mol): -2193.547443287
Atomization free energy at 298.15 K (kcal/mol): -2009.8203381951