Molecule SMILES: CCC(=O)C1OCC1O
Rotational constants A, B, C (GHz): 2.85697, 1.16374, 0.95061
Dipole moment mu (Debye): 1.3796
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1293.9677
Zero-point vibrational energy (Hartree): 0.156859
Internal energy at 0 K (Hartree): -460.15966
Internal energy at 298.15 K (Hartree): -460.150054
Enthalpy at 298.15 K (Hartree): -460.14911
Free energy at 298.15 K (Hartree): -460.195226
Heat capacity at 298.15 K (cal/mol K): 34.131
Atomization energy at 0 K (kcal/mol): -1808.8329705491
Atomization energy at 298.15 K (kcal/mol): -1819.691386285
Atomization enthalpy at 298.15 K (kcal/mol): -1830.360294303
Atomization free energy at 298.15 K (kcal/mol): -1681.384010122