Molecule SMILES: O=C1CC2CC1OCO2
Rotational constants A, B, C (GHz): 2.63471, 1.7833, 1.57005
Dipole moment mu (Debye): 2.3085
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 911.8346
Zero-point vibrational energy (Hartree): 0.138297
Internal energy at 0 K (Hartree): -458.981758
Internal energy at 298.15 K (Hartree): -458.974972
Enthalpy at 298.15 K (Hartree): -458.974028
Free energy at 298.15 K (Hartree): -459.012835
Heat capacity at 298.15 K (cal/mol K): 27.429
Atomization energy at 0 K (kcal/mol): -1697.5404843451
Atomization energy at 298.15 K (kcal/mol): -1708.391369973
Atomization enthalpy at 298.15 K (kcal/mol): -1717.874285981
Atomization free energy at 298.15 K (kcal/mol): -1580.6455977891