Molecule SMILES: O=CCC1CCCC1=O
Rotational constants A, B, C (GHz): 3.22611, 1.01329, 0.81805
Dipole moment mu (Debye): 4.3967
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1391.4489
Zero-point vibrational energy (Hartree): 0.158371
Internal energy at 0 K (Hartree): -423.073437
Internal energy at 298.15 K (Hartree): -423.064459
Enthalpy at 298.15 K (Hartree): -423.063514
Free energy at 298.15 K (Hartree): -423.108489
Heat capacity at 298.15 K (cal/mol K): 32.288
Atomization energy at 0 K (kcal/mol): -1891.4031148051
Atomization energy at 298.15 K (kcal/mol): -1902.6562337021
Atomization enthalpy at 298.15 K (kcal/mol): -1913.324514211
Atomization free energy at 298.15 K (kcal/mol): -1763.8876384241