Molecule SMILES: OC1C2OC2C1CC=O
Rotational constants A, B, C (GHz): 3.3999, 1.08078, 0.9361
Dipole moment mu (Debye): 3.3739
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1234.3947
Zero-point vibrational energy (Hartree): 0.134266
Internal energy at 0 K (Hartree): -458.9233
Internal energy at 298.15 K (Hartree): -458.914873
Enthalpy at 298.15 K (Hartree): -458.913929
Free energy at 298.15 K (Hartree): -458.957221
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1660.8575632231
Atomization energy at 298.15 K (kcal/mol): -1670.678706582
Atomization enthalpy at 298.15 K (kcal/mol): -1680.16162259
Atomization free energy at 298.15 K (kcal/mol): -1545.747312263