Molecule SMILES: CC1C2OCC1C(C)=C2
Rotational constants A, B, C (GHz): 2.93655, 1.41712, 1.35773
Dipole moment mu (Debye): 1.7589
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1094.8302
Zero-point vibrational energy (Hartree): 0.183784
Internal energy at 0 K (Hartree): -387.100644
Internal energy at 298.15 K (Hartree): -387.092447
Enthalpy at 298.15 K (Hartree): -387.091503
Free energy at 298.15 K (Hartree): -387.132867
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -2044.808985017
Atomization energy at 298.15 K (kcal/mol): -2058.32992144
Atomization enthalpy at 298.15 K (kcal/mol): -2070.184821468
Atomization free energy at 298.15 K (kcal/mol): -1902.403347575