Molecule SMILES: C1CC(=CCC1=O)C=O
Rotational constants A, B, C (GHz): 4.12354, 1.0061, 0.84317
Dipole moment mu (Debye): 2.3181
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1307.9839
Zero-point vibrational energy (Hartree): 0.135795
Internal energy at 0 K (Hartree): -421.880524
Internal energy at 298.15 K (Hartree): -421.872355
Enthalpy at 298.15 K (Hartree): -421.871411
Free energy at 298.15 K (Hartree): -421.913881
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1770.6910910021
Atomization energy at 298.15 K (kcal/mol): -1780.6747591921
Atomization enthalpy at 298.15 K (kcal/mol): -1790.1576752001
Atomization free energy at 298.15 K (kcal/mol): -1655.482948638