Molecule SMILES: O=CC1CC2OC2C1
Rotational constants A, B, C (GHz): 4.18703, 1.55416, 1.48939
Dipole moment mu (Debye): 3.636
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 886.5501
Zero-point vibrational energy (Hartree): 0.130878
Internal energy at 0 K (Hartree): -383.74363
Internal energy at 298.15 K (Hartree): -383.736599
Enthalpy at 298.15 K (Hartree): -383.735655
Free energy at 298.15 K (Hartree): -383.775444
Heat capacity at 298.15 K (cal/mol K): 26.061
Atomization energy at 0 K (kcal/mol): -1588.6369249041
Atomization energy at 298.15 K (kcal/mol): -1598.4455180831
Atomization enthalpy at 298.15 K (kcal/mol): -1607.336065595
Atomization free energy at 298.15 K (kcal/mol): -1481.5876545581