Molecule SMILES: CC1C2OCC=C(C)C12
Rotational constants A, B, C (GHz): 2.07531, 1.79271, 1.23632
Dipole moment mu (Debye): 1.3306
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1122.3051
Zero-point vibrational energy (Hartree): 0.182667
Internal energy at 0 K (Hartree): -387.087288
Internal energy at 298.15 K (Hartree): -387.078445
Enthalpy at 298.15 K (Hartree): -387.077501
Free energy at 298.15 K (Hartree): -387.1205
Heat capacity at 298.15 K (cal/mol K): 33.923
Atomization energy at 0 K (kcal/mol): -2036.4279748131
Atomization energy at 298.15 K (kcal/mol): -2049.543540422
Atomization enthalpy at 298.15 K (kcal/mol): -2061.39844045
Atomization free energy at 298.15 K (kcal/mol): -1894.642943772