Molecule SMILES: OC1COCC=C1
Rotational constants A, B, C (GHz): 4.87456, 2.44231, 1.75845
Dipole moment mu (Debye): 1.8373
Isotropic polarizability alpha (Bohr^3): 58.54
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 707.5345
Zero-point vibrational energy (Hartree): 0.125967
Internal energy at 0 K (Hartree): -345.64767
Internal energy at 298.15 K (Hartree): -345.641106
Enthalpy at 298.15 K (Hartree): -345.640162
Free energy at 298.15 K (Hartree): -345.677965
Heat capacity at 298.15 K (cal/mol K): 24.563
Atomization energy at 0 K (kcal/mol): -1432.269212212
Atomization energy at 298.15 K (kcal/mol): -1441.481671841
Atomization enthalpy at 298.15 K (kcal/mol): -1449.779850857
Atomization free energy at 298.15 K (kcal/mol): -1333.3938741