Molecule SMILES: CC(C)C1(O)C2CCC12
Rotational constants A, B, C (GHz): 2.42793, 1.30051, 1.24212
Dipole moment mu (Debye): 1.2934
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1208.011
Zero-point vibrational energy (Hartree): 0.204644
Internal energy at 0 K (Hartree): -388.262969
Internal energy at 298.15 K (Hartree): -388.253339
Enthalpy at 298.15 K (Hartree): -388.252395
Free energy at 298.15 K (Hartree): -388.296771
Heat capacity at 298.15 K (cal/mol K): 37.645
Atomization energy at 0 K (kcal/mol): -2146.326763528
Atomization energy at 298.15 K (kcal/mol): -2160.725585042
Atomization enthalpy at 298.15 K (kcal/mol): -2173.76647708
Atomization free energy at 298.15 K (kcal/mol): -1991.541001025