Molecule SMILES: CC1=CCCCCC1=O
Rotational constants A, B, C (GHz): 2.36267, 1.47869, 0.96179
Dipole moment mu (Debye): 3.2049
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1265.3555
Zero-point vibrational energy (Hartree): 0.183678
Internal energy at 0 K (Hartree): -387.132786
Internal energy at 298.15 K (Hartree): -387.12387
Enthalpy at 298.15 K (Hartree): -387.122926
Free energy at 298.15 K (Hartree): -387.166869
Heat capacity at 298.15 K (cal/mol K): 33.768
Atomization energy at 0 K (kcal/mol): -2064.9783792951
Atomization energy at 298.15 K (kcal/mol): -2078.0481367471
Atomization enthalpy at 298.15 K (kcal/mol): -2089.903036775
Atomization free energy at 298.15 K (kcal/mol): -1923.7399085931