Molecule SMILES: CC1=CCC=CCC1O
Rotational constants A, B, C (GHz): 2.3748, 1.49384, 1.03591
Dipole moment mu (Debye): 1.252
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1215.6057
Zero-point vibrational energy (Hartree): 0.182725
Internal energy at 0 K (Hartree): -387.099066
Internal energy at 298.15 K (Hartree): -387.089957
Enthalpy at 298.15 K (Hartree): -387.089013
Free energy at 298.15 K (Hartree): -387.132648
Heat capacity at 298.15 K (cal/mol K): 35.113
Atomization energy at 0 K (kcal/mol): -2043.8187758151
Atomization energy at 298.15 K (kcal/mol): -2056.7674240301
Atomization enthalpy at 298.15 K (kcal/mol): -2068.622324058
Atomization free energy at 298.15 K (kcal/mol): -1902.2659231041