Molecule SMILES: CC1C=CCCC1=O
Rotational constants A, B, C (GHz): 2.73004, 2.16373, 1.41474
Dipole moment mu (Debye): 2.6597
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 924.7665
Zero-point vibrational energy (Hartree): 0.154584
Internal energy at 0 K (Hartree): -347.844524
Internal energy at 298.15 K (Hartree): -347.836792
Enthalpy at 298.15 K (Hartree): -347.835848
Free energy at 298.15 K (Hartree): -347.876768
Heat capacity at 298.15 K (cal/mol K): 29.107
Atomization energy at 0 K (kcal/mol): -1788.282050799
Atomization energy at 298.15 K (kcal/mol): -1799.4284931661
Atomization enthalpy at 298.15 K (kcal/mol): -1809.505032688
Atomization free energy at 298.15 K (kcal/mol): -1668.3876712231