Molecule SMILES: O=C1CC2C3CC1OC23
Rotational constants A, B, C (GHz): 3.01097, 1.78602, 1.56941
Dipole moment mu (Debye): 3.3329
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 896.6016
Zero-point vibrational energy (Hartree): 0.138725
Internal energy at 0 K (Hartree): -421.847186
Internal energy at 298.15 K (Hartree): -421.840684
Enthalpy at 298.15 K (Hartree): -421.83974
Free energy at 298.15 K (Hartree): -421.878074
Heat capacity at 298.15 K (cal/mol K): 26.666
Atomization energy at 0 K (kcal/mol): -1749.7711959601
Atomization energy at 298.15 K (kcal/mol): -1760.800921653
Atomization enthalpy at 298.15 K (kcal/mol): -1770.283837661
Atomization free energy at 298.15 K (kcal/mol): -1633.0137338751