Molecule SMILES: CC1CC2OC2C(C)=C1
Rotational constants A, B, C (GHz): 2.31949, 1.52907, 1.00901
Dipole moment mu (Debye): 1.86
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1241.4625
Zero-point vibrational energy (Hartree): 0.182672
Internal energy at 0 K (Hartree): -387.094874
Internal energy at 298.15 K (Hartree): -387.086106
Enthalpy at 298.15 K (Hartree): -387.085162
Free energy at 298.15 K (Hartree): -387.128105
Heat capacity at 298.15 K (cal/mol K): 33.914
Atomization energy at 0 K (kcal/mol): -2041.1882580871
Atomization energy at 298.15 K (kcal/mol): -2054.350886871
Atomization enthalpy at 298.15 K (kcal/mol): -2066.205786899
Atomization free energy at 298.15 K (kcal/mol): -1899.4151497171