Molecule SMILES: CCC(O)CC(C)C=O
Rotational constants A, B, C (GHz): 3.19038, 0.70899, 0.66862
Dipole moment mu (Debye): 3.3123
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1807.1095
Zero-point vibrational energy (Hartree): 0.202029
Internal energy at 0 K (Hartree): -425.445124
Internal energy at 298.15 K (Hartree): -425.433721
Enthalpy at 298.15 K (Hartree): -425.432777
Free energy at 298.15 K (Hartree): -425.482655
Heat capacity at 298.15 K (cal/mol K): 40.281
Atomization energy at 0 K (kcal/mol): -2123.9548126601
Atomization energy at 298.15 K (kcal/mol): -2137.240433208
Atomization enthalpy at 298.15 K (kcal/mol): -2150.281325246
Atomization free energy at 298.15 K (kcal/mol): -1971.2530075461