Molecule SMILES: OC1COCC=CC1
Rotational constants A, B, C (GHz): 3.28657, 1.81785, 1.23912
Dipole moment mu (Debye): 0.3217
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 971.4918
Zero-point vibrational energy (Hartree): 0.154858
Internal energy at 0 K (Hartree): -384.932474
Internal energy at 298.15 K (Hartree): -384.924776
Enthalpy at 298.15 K (Hartree): -384.923832
Free energy at 298.15 K (Hartree): -384.964588
Heat capacity at 298.15 K (cal/mol K): 29.214
Atomization energy at 0 K (kcal/mol): -1706.7956145861
Atomization energy at 298.15 K (kcal/mol): -1717.9627647501
Atomization enthalpy at 298.15 K (kcal/mol): -1728.039304272
Atomization free energy at 298.15 K (kcal/mol): -1586.563635168