Molecule SMILES: CC1=CCCC(C1)C=O
Rotational constants A, B, C (GHz): 2.79854, 1.07736, 0.82178
Dipole moment mu (Debye): 2.7686
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1421.4629
Zero-point vibrational energy (Hartree): 0.182442
Internal energy at 0 K (Hartree): -387.129093
Internal energy at 298.15 K (Hartree): -387.119928
Enthalpy at 298.15 K (Hartree): -387.118983
Free energy at 298.15 K (Hartree): -387.16349
Heat capacity at 298.15 K (cal/mol K): 34.139
Atomization energy at 0 K (kcal/mol): -2062.6609885581
Atomization energy at 298.15 K (kcal/mol): -2075.5744962691
Atomization enthalpy at 298.15 K (kcal/mol): -2087.428768788
Atomization free energy at 298.15 K (kcal/mol): -1921.6195556821