Molecule SMILES: O=CC(=O)C1COCO1
Rotational constants A, B, C (GHz): 3.11316, 1.24934, 0.99753
Dipole moment mu (Debye): 0.6492
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.1067
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 1143.7129
Zero-point vibrational energy (Hartree): 0.111199
Internal energy at 0 K (Hartree): -494.901206
Internal energy at 298.15 K (Hartree): -494.892781
Enthalpy at 298.15 K (Hartree): -494.891837
Free energy at 298.15 K (Hartree): -494.935907
Heat capacity at 298.15 K (cal/mol K): 28.579
Atomization energy at 0 K (kcal/mol): -1510.6601465281
Atomization energy at 298.15 K (kcal/mol): -1518.704811908
Atomization enthalpy at 298.15 K (kcal/mol): -1527.001735906
Atomization free energy at 298.15 K (kcal/mol): -1409.154290688