Molecule SMILES: OC(CC=O)CC1CO1
Rotational constants A, B, C (GHz): 5.45018, 0.67559, 0.63634
Dipole moment mu (Debye): 4.7745
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1714.3938
Zero-point vibrational energy (Hartree): 0.156645
Internal energy at 0 K (Hartree): -460.145412
Internal energy at 298.15 K (Hartree): -460.135693
Enthalpy at 298.15 K (Hartree): -460.134748
Free energy at 298.15 K (Hartree): -460.181487
Heat capacity at 298.15 K (cal/mol K): 34.235
Atomization energy at 0 K (kcal/mol): -1799.8922223171
Atomization energy at 298.15 K (kcal/mol): -1810.679729536
Atomization enthalpy at 298.15 K (kcal/mol): -1821.3480100451
Atomization free energy at 298.15 K (kcal/mol): -1672.762663971