Molecule SMILES: C1OC2C3CC1C2C=C3
Rotational constants A, B, C (GHz): 3.32348, 1.78259, 1.76363
Dipole moment mu (Debye): 1.4839
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 877.2536
Zero-point vibrational energy (Hartree): 0.164265
Internal energy at 0 K (Hartree): -385.899177
Internal energy at 298.15 K (Hartree): -385.893183
Enthalpy at 298.15 K (Hartree): -385.892239
Free energy at 298.15 K (Hartree): -385.92908
Heat capacity at 298.15 K (cal/mol K): 26.505
Atomization energy at 0 K (kcal/mol): -1918.7292492281
Atomization energy at 298.15 K (kcal/mol): -1931.8554824901
Atomization enthalpy at 298.15 K (kcal/mol): -1942.524390508
Atomization free energy at 298.15 K (kcal/mol): -1788.2387526781