Molecule SMILES: CC1(O)CC2CC2C1O
Rotational constants A, B, C (GHz): 2.25598, 1.65725, 1.31459
Dipole moment mu (Debye): 1.5102
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1076.2776
Zero-point vibrational energy (Hartree): 0.182319
Internal energy at 0 K (Hartree): -424.221634
Internal energy at 298.15 K (Hartree): -424.212692
Enthalpy at 298.15 K (Hartree): -424.211747
Free energy at 298.15 K (Hartree): -424.254532
Heat capacity at 298.15 K (cal/mol K): 35.711
Atomization energy at 0 K (kcal/mol): -1984.0554461641
Atomization energy at 298.15 K (kcal/mol): -1997.1082608731
Atomization enthalpy at 298.15 K (kcal/mol): -2008.962533392
Atomization free energy at 298.15 K (kcal/mol): -1841.817353625