Molecule SMILES: CC1OC2COC1C2=O
Rotational constants A, B, C (GHz): 2.73286, 1.62636, 1.51281
Dipole moment mu (Debye): 1.6072
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 956.4911
Zero-point vibrational energy (Hartree): 0.136489
Internal energy at 0 K (Hartree): -458.96527
Internal energy at 298.15 K (Hartree): -458.957768
Enthalpy at 298.15 K (Hartree): -458.956824
Free energy at 298.15 K (Hartree): -458.997148
Heat capacity at 298.15 K (cal/mol K): 28.961
Atomization energy at 0 K (kcal/mol): -1687.1941159531
Atomization energy at 298.15 K (kcal/mol): -1697.595705137
Atomization enthalpy at 298.15 K (kcal/mol): -1707.078621145
Atomization free energy at 298.15 K (kcal/mol): -1570.801864106