Molecule SMILES: CC1C2OCOC2C1=O
Rotational constants A, B, C (GHz): 2.40992, 1.80397, 1.3231
Dipole moment mu (Debye): 2.2079
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 992.6684
Zero-point vibrational energy (Hartree): 0.135831
Internal energy at 0 K (Hartree): -458.96254
Internal energy at 298.15 K (Hartree): -458.954566
Enthalpy at 298.15 K (Hartree): -458.953621
Free energy at 298.15 K (Hartree): -458.995458
Heat capacity at 298.15 K (cal/mol K): 29.336
Atomization energy at 0 K (kcal/mol): -1685.4810163831
Atomization energy at 298.15 K (kcal/mol): -1695.5864213191
Atomization enthalpy at 298.15 K (kcal/mol): -1705.0687098181
Atomization free energy at 298.15 K (kcal/mol): -1569.7413738961