Molecule SMILES: OCC1CC(CO)C1=O
Rotational constants A, B, C (GHz): 3.19362, 1.02406, 0.84524
Dipole moment mu (Debye): 2.8178
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1367.5821
Zero-point vibrational energy (Hartree): 0.1585
Internal energy at 0 K (Hartree): -460.161906
Internal energy at 298.15 K (Hartree): -460.152612
Enthalpy at 298.15 K (Hartree): -460.151668
Free energy at 298.15 K (Hartree): -460.196554
Heat capacity at 298.15 K (cal/mol K): 33.968
Atomization energy at 0 K (kcal/mol): -1810.2423557631
Atomization energy at 298.15 K (kcal/mol): -1821.296554307
Atomization enthalpy at 298.15 K (kcal/mol): -1831.965462325
Atomization free energy at 298.15 K (kcal/mol): -1682.2173420741