Molecule SMILES: CC1=CCCC(CO)C1
Rotational constants A, B, C (GHz): 2.39685, 1.14964, 0.8194
Dipole moment mu (Debye): 1.3976
Isotropic polarizability alpha (Bohr^3): 88.59
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1460.5027
Zero-point vibrational energy (Hartree): 0.206349
Internal energy at 0 K (Hartree): -388.315464
Internal energy at 298.15 K (Hartree): -388.30584
Enthalpy at 298.15 K (Hartree): -388.304895
Free energy at 298.15 K (Hartree): -388.349728
Heat capacity at 298.15 K (cal/mol K): 36.614
Atomization energy at 0 K (kcal/mol): -2179.2678484831
Atomization energy at 298.15 K (kcal/mol): -2193.6704350511
Atomization enthalpy at 298.15 K (kcal/mol): -2206.71069958
Atomization free energy at 298.15 K (kcal/mol): -2024.7719951381