Molecule SMILES: OC1C2C=CCCC12O
Rotational constants A, B, C (GHz): 2.28411, 1.6584, 1.45101
Dipole moment mu (Debye): 0.8521
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1015.4249
Zero-point vibrational energy (Hartree): 0.159821
Internal energy at 0 K (Hartree): -423.018953
Internal energy at 298.15 K (Hartree): -423.010697
Enthalpy at 298.15 K (Hartree): -423.009753
Free energy at 298.15 K (Hartree): -423.051044
Heat capacity at 298.15 K (cal/mol K): 33.057
Atomization energy at 0 K (kcal/mol): -1857.2139144491
Atomization energy at 298.15 K (kcal/mol): -1868.9200948441
Atomization enthalpy at 298.15 K (kcal/mol): -1879.589002862
Atomization free energy at 298.15 K (kcal/mol): -1727.840383919