Molecule SMILES: CC1=CCCC(=O)C1O
Rotational constants A, B, C (GHz): 2.02864, 1.83719, 1.05984
Dipole moment mu (Debye): 2.7381
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1151.0886
Zero-point vibrational energy (Hartree): 0.158704
Internal energy at 0 K (Hartree): -423.066027
Internal energy at 298.15 K (Hartree): -423.057293
Enthalpy at 298.15 K (Hartree): -423.056349
Free energy at 298.15 K (Hartree): -423.099433
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1886.7532731151
Atomization energy at 298.15 K (kcal/mol): -1898.1595042081
Atomization enthalpy at 298.15 K (kcal/mol): -1908.8284122261
Atomization free energy at 298.15 K (kcal/mol): -1758.20491692