Molecule SMILES: CC12C=CCCC1C2O
Rotational constants A, B, C (GHz): 2.13936, 1.65128, 1.37497
Dipole moment mu (Debye): 1.654
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1089.6477
Zero-point vibrational energy (Hartree): 0.183554
Internal energy at 0 K (Hartree): -387.09222
Internal energy at 298.15 K (Hartree): -387.083621
Enthalpy at 298.15 K (Hartree): -387.082676
Free energy at 298.15 K (Hartree): -387.12488
Heat capacity at 298.15 K (cal/mol K): 34.149
Atomization energy at 0 K (kcal/mol): -2039.5228492011
Atomization energy at 298.15 K (kcal/mol): -2052.7915270061
Atomization enthalpy at 298.15 K (kcal/mol): -2064.645799525
Atomization free energy at 298.15 K (kcal/mol): -1897.3914331921