Molecule SMILES: CCC1=CCCCC1=O
Rotational constants A, B, C (GHz): 2.66373, 1.30548, 0.95984
Dipole moment mu (Debye): 3.196
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1296.1131
Zero-point vibrational energy (Hartree): 0.183451
Internal energy at 0 K (Hartree): -387.144636
Internal energy at 298.15 K (Hartree): -387.135668
Enthalpy at 298.15 K (Hartree): -387.134724
Free energy at 298.15 K (Hartree): -387.178491
Heat capacity at 298.15 K (cal/mol K): 33.917
Atomization energy at 0 K (kcal/mol): -2072.4143609451
Atomization energy at 298.15 K (kcal/mol): -2085.4514879291
Atomization enthalpy at 298.15 K (kcal/mol): -2097.306387957
Atomization free energy at 298.15 K (kcal/mol): -1931.0328181911