Molecule SMILES: CC(O)(CO)CCC=O
Rotational constants A, B, C (GHz): 4.07035, 0.67525, 0.6649
Dipole moment mu (Debye): 4.4178
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1728.0787
Zero-point vibrational energy (Hartree): 0.178531
Internal energy at 0 K (Hartree): -461.371428
Internal energy at 298.15 K (Hartree): -461.36043
Enthalpy at 298.15 K (Hartree): -461.359486
Free energy at 298.15 K (Hartree): -461.408139
Heat capacity at 298.15 K (cal/mol K): 39.179
Atomization energy at 0 K (kcal/mol): -1941.3766765471
Atomization energy at 298.15 K (kcal/mol): -1953.1387052431
Atomization enthalpy at 298.15 K (kcal/mol): -1964.9936052711
Atomization free energy at 298.15 K (kcal/mol): -1801.275252153