Molecule SMILES: CCC(=O)C(C)O
Rotational constants A, B, C (GHz): 4.70923, 1.7022, 1.34704
Dipole moment mu (Debye): 2.8996
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 921.8894
Zero-point vibrational energy (Hartree): 0.145785
Internal energy at 0 K (Hartree): -346.883127
Internal energy at 298.15 K (Hartree): -346.874562
Enthalpy at 298.15 K (Hartree): -346.873618
Free energy at 298.15 K (Hartree): -346.916362
Heat capacity at 298.15 K (cal/mol K): 30.113
Atomization energy at 0 K (kcal/mol): -1579.677978911
Atomization energy at 298.15 K (kcal/mol): -1589.4118985191
Atomization enthalpy at 298.15 K (kcal/mol): -1598.896069545
Atomization free energy at 298.15 K (kcal/mol): -1469.276555487