Molecule SMILES: CC1C=CCCC1C=O
Rotational constants A, B, C (GHz): 2.53196, 1.28817, 0.99596
Dipole moment mu (Debye): 2.7337
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1254.9799
Zero-point vibrational energy (Hartree): 0.182952
Internal energy at 0 K (Hartree): -387.119984
Internal energy at 298.15 K (Hartree): -387.111009
Enthalpy at 298.15 K (Hartree): -387.110065
Free energy at 298.15 K (Hartree): -387.154044
Heat capacity at 298.15 K (cal/mol K): 33.838
Atomization energy at 0 K (kcal/mol): -2056.9450090771
Atomization energy at 298.15 K (kcal/mol): -2069.9777434981
Atomization enthalpy at 298.15 K (kcal/mol): -2081.832643526
Atomization free energy at 298.15 K (kcal/mol): -1915.6921056681