Molecule SMILES: CCC(CCC=O)C=O
Rotational constants A, B, C (GHz): 2.94188, 0.70742, 0.60218
Dipole moment mu (Debye): 3.3798
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1846.138
Zero-point vibrational energy (Hartree): 0.17842
Internal energy at 0 K (Hartree): -424.251405
Internal energy at 298.15 K (Hartree): -424.240383
Enthalpy at 298.15 K (Hartree): -424.239439
Free energy at 298.15 K (Hartree): -424.289795
Heat capacity at 298.15 K (cal/mol K): 37.218
Atomization energy at 0 K (kcal/mol): -2002.737016603
Atomization energy at 298.15 K (kcal/mol): -2014.4846125921
Atomization enthalpy at 298.15 K (kcal/mol): -2026.33951262
Atomization free energy at 298.15 K (kcal/mol): -1863.9452034921