Molecule SMILES: OCC1(CO1)C=O
Rotational constants A, B, C (GHz): 3.62284, 2.61353, 1.77813
Dipole moment mu (Debye): 3.1179
Isotropic polarizability alpha (Bohr^3): 50.97
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 699.9619
Zero-point vibrational energy (Hartree): 0.099916
Internal energy at 0 K (Hartree): -381.567301
Internal energy at 298.15 K (Hartree): -381.560304
Enthalpy at 298.15 K (Hartree): -381.559359
Free energy at 298.15 K (Hartree): -381.598325
Heat capacity at 298.15 K (cal/mol K): 24.752
Atomization energy at 0 K (kcal/mol): -1245.503708542
Atomization energy at 298.15 K (kcal/mol): -1252.666723777
Atomization enthalpy at 298.15 K (kcal/mol): -1259.778283274
Atomization free energy at 298.15 K (kcal/mol): -1160.200762591