Molecule SMILES: OC(CC=O)C1CO1
Rotational constants A, B, C (GHz): 5.06284, 1.03978, 0.91962
Dipole moment mu (Debye): 2.3603
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1209.1454
Zero-point vibrational energy (Hartree): 0.12744
Internal energy at 0 K (Hartree): -420.852103
Internal energy at 298.15 K (Hartree): -420.843346
Enthalpy at 298.15 K (Hartree): -420.842402
Free energy at 298.15 K (Hartree): -420.886496
Heat capacity at 298.15 K (cal/mol K): 29.998
Atomization energy at 0 K (kcal/mol): -1520.0288558981
Atomization energy at 298.15 K (kcal/mol): -1528.753741034
Atomization enthalpy at 298.15 K (kcal/mol): -1537.644288546
Atomization free energy at 298.15 K (kcal/mol): -1414.341907591