Molecule SMILES: CC1CC=C(C)C2OC12
Rotational constants A, B, C (GHz): 3.22112, 1.29632, 1.03146
Dipole moment mu (Debye): 1.6876
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1236.0987
Zero-point vibrational energy (Hartree): 0.182741
Internal energy at 0 K (Hartree): -387.099693
Internal energy at 298.15 K (Hartree): -387.090965
Enthalpy at 298.15 K (Hartree): -387.090021
Free energy at 298.15 K (Hartree): -387.132698
Heat capacity at 298.15 K (cal/mol K): 33.883
Atomization energy at 0 K (kcal/mol): -2044.2122239581
Atomization energy at 298.15 K (kcal/mol): -2057.3999531021
Atomization enthalpy at 298.15 K (kcal/mol): -2069.25485313
Atomization free energy at 298.15 K (kcal/mol): -1902.2972985541