Molecule SMILES: CC(C)C12CC1CC2O
Rotational constants A, B, C (GHz): 2.44079, 1.38096, 1.06114
Dipole moment mu (Debye): 1.3656
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1252.3955
Zero-point vibrational energy (Hartree): 0.204647
Internal energy at 0 K (Hartree): -388.268662
Internal energy at 298.15 K (Hartree): -388.258874
Enthalpy at 298.15 K (Hartree): -388.25793
Free energy at 298.15 K (Hartree): -388.30299
Heat capacity at 298.15 K (cal/mol K): 37.655
Atomization energy at 0 K (kcal/mol): -2149.8991722651
Atomization energy at 298.15 K (kcal/mol): -2164.1988473571
Atomization enthalpy at 298.15 K (kcal/mol): -2177.239739395
Atomization free energy at 298.15 K (kcal/mol): -1995.4434794961