Molecule SMILES: OC1COCC1=O
Rotational constants A, B, C (GHz): 3.9049, 2.99457, 1.80086
Dipole moment mu (Debye): 0.9271
Isotropic polarizability alpha (Bohr^3): 49.82
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 662.1434
Zero-point vibrational energy (Hartree): 0.101658
Internal energy at 0 K (Hartree): -381.59931
Internal energy at 298.15 K (Hartree): -381.592966
Enthalpy at 298.15 K (Hartree): -381.592022
Free energy at 298.15 K (Hartree): -381.629578
Heat capacity at 298.15 K (cal/mol K): 23.1
Atomization energy at 0 K (kcal/mol): -1265.5896441231
Atomization energy at 298.15 K (kcal/mol): -1273.162422735
Atomization enthalpy at 298.15 K (kcal/mol): -1280.274609741
Atomization free energy at 298.15 K (kcal/mol): -1179.812301368