Molecule SMILES: OCC12CC1OC2C=O
Rotational constants A, B, C (GHz): 2.3357, 1.45577, 1.11273
Dipole moment mu (Debye): 3.2612
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1118.3123
Zero-point vibrational energy (Hartree): 0.133798
Internal energy at 0 K (Hartree): -458.910986
Internal energy at 298.15 K (Hartree): -458.902282
Enthalpy at 298.15 K (Hartree): -458.901338
Free energy at 298.15 K (Hartree): -458.945034
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1653.1304173971
Atomization energy at 298.15 K (kcal/mol): -1662.777740763
Atomization enthalpy at 298.15 K (kcal/mol): -1672.260656771
Atomization free energy at 298.15 K (kcal/mol): -1538.09986008