Molecule SMILES: CC1(C)C2CC2CC1O
Rotational constants A, B, C (GHz): 2.05647, 1.68851, 1.49268
Dipole moment mu (Debye): 1.4048
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1083.9218
Zero-point vibrational energy (Hartree): 0.206068
Internal energy at 0 K (Hartree): -388.296897
Internal energy at 298.15 K (Hartree): -388.287815
Enthalpy at 298.15 K (Hartree): -388.286871
Free energy at 298.15 K (Hartree): -388.329571
Heat capacity at 298.15 K (cal/mol K): 36.799
Atomization energy at 0 K (kcal/mol): -2167.6168888801
Atomization energy at 298.15 K (kcal/mol): -2182.3595853261
Atomization enthalpy at 298.15 K (kcal/mol): -2195.400477364
Atomization free energy at 298.15 K (kcal/mol): -2012.1232962251