Molecule SMILES: C1CC2C3OC3C2C=C1
Rotational constants A, B, C (GHz): 3.14819, 1.62152, 1.31352
Dipole moment mu (Debye): 1.7793
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1008.9155
Zero-point vibrational energy (Hartree): 0.161794
Internal energy at 0 K (Hartree): -385.863559
Internal energy at 298.15 K (Hartree): -385.856596
Enthalpy at 298.15 K (Hartree): -385.855652
Free energy at 298.15 K (Hartree): -385.894791
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1896.3786336661
Atomization energy at 298.15 K (kcal/mol): -1908.8968107071
Atomization enthalpy at 298.15 K (kcal/mol): -1919.565718725
Atomization free energy at 298.15 K (kcal/mol): -1766.722096577