Molecule SMILES: CC1(C)C2CC1(O)C2O
Rotational constants A, B, C (GHz): 2.03368, 1.66134, 1.42834
Dipole moment mu (Debye): 1.8473
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1079.1677
Zero-point vibrational energy (Hartree): 0.180356
Internal energy at 0 K (Hartree): -424.169687
Internal energy at 298.15 K (Hartree): -424.159916
Enthalpy at 298.15 K (Hartree): -424.158972
Free energy at 298.15 K (Hartree): -424.203889
Heat capacity at 298.15 K (cal/mol K): 37.351
Atomization energy at 0 K (kcal/mol): -1951.4582361411
Atomization energy at 298.15 K (kcal/mol): -1963.9908458891
Atomization enthalpy at 298.15 K (kcal/mol): -1975.845745917
Atomization free energy at 298.15 K (kcal/mol): -1810.0384153381