Molecule SMILES: O=C1C2CC2C2OC12
Rotational constants A, B, C (GHz): 3.30481, 2.57137, 1.76086
Dipole moment mu (Debye): 3.187
Isotropic polarizability alpha (Bohr^3): 60.34
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 735.1011
Zero-point vibrational energy (Hartree): 0.108402
Internal energy at 0 K (Hartree): -382.523327
Internal energy at 298.15 K (Hartree): -382.5174
Enthalpy at 298.15 K (Hartree): -382.516456
Free energy at 298.15 K (Hartree): -382.553254
Heat capacity at 298.15 K (cal/mol K): 23.527
Atomization energy at 0 K (kcal/mol): -1450.7374295911
Atomization energy at 298.15 K (kcal/mol): -1459.4616872181
Atomization enthalpy at 298.15 K (kcal/mol): -1467.16624272
Atomization free energy at 298.15 K (kcal/mol): -1355.875011534