Molecule SMILES: OC1CC(OC=O)C=C1
Rotational constants A, B, C (GHz): 3.48519, 0.93857, 0.866
Dipole moment mu (Debye): 3.8582
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1349.1481
Zero-point vibrational energy (Hartree): 0.135433
Internal energy at 0 K (Hartree): -458.989336
Internal energy at 298.15 K (Hartree): -458.980737
Enthalpy at 298.15 K (Hartree): -458.979792
Free energy at 298.15 K (Hartree): -459.024433
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1702.2957475471
Atomization energy at 298.15 K (kcal/mol): -1712.008959358
Atomization enthalpy at 298.15 K (kcal/mol): -1721.491247857
Atomization free energy at 298.15 K (kcal/mol): -1587.923447171