Molecule SMILES: OC1C=CCCC1C=O
Rotational constants A, B, C (GHz): 2.59807, 1.40314, 1.02661
Dipole moment mu (Debye): 3.2323
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1173.5567
Zero-point vibrational energy (Hartree): 0.159433
Internal energy at 0 K (Hartree): -423.049655
Internal energy at 298.15 K (Hartree): -423.041051
Enthalpy at 298.15 K (Hartree): -423.040106
Free energy at 298.15 K (Hartree): -423.082991
Heat capacity at 298.15 K (cal/mol K): 32.492
Atomization energy at 0 K (kcal/mol): -1876.479695767
Atomization energy at 298.15 K (kcal/mol): -1887.9675030301
Atomization enthalpy at 298.15 K (kcal/mol): -1898.635783539
Atomization free energy at 298.15 K (kcal/mol): -1747.8874139421