Molecule SMILES: OCC1=CCC(O)C1=O
Rotational constants A, B, C (GHz): 3.25717, 1.13266, 0.86899
Dipole moment mu (Debye): 2.6801
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1285.2325
Zero-point vibrational energy (Hartree): 0.135145
Internal energy at 0 K (Hartree): -458.989088
Internal energy at 298.15 K (Hartree): -458.980156
Enthalpy at 298.15 K (Hartree): -458.979212
Free energy at 298.15 K (Hartree): -459.023227
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1702.1401253151
Atomization energy at 298.15 K (kcal/mol): -1711.6443766291
Atomization enthalpy at 298.15 K (kcal/mol): -1721.1272926371
Atomization free energy at 298.15 K (kcal/mol): -1587.1666713171