Molecule SMILES: CC1C2OC1(C)C(C)=C2
Rotational constants A, B, C (GHz): 2.60612, 1.57025, 1.25438
Dipole moment mu (Debye): 1.8276
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1117.7508
Zero-point vibrational energy (Hartree): 0.180867
Internal energy at 0 K (Hartree): -387.064012
Internal energy at 298.15 K (Hartree): -387.054991
Enthalpy at 298.15 K (Hartree): -387.054047
Free energy at 298.15 K (Hartree): -387.096921
Heat capacity at 298.15 K (cal/mol K): 35.293
Atomization energy at 0 K (kcal/mol): -2021.822075329
Atomization energy at 298.15 K (kcal/mol): -2034.825944336
Atomization enthalpy at 298.15 K (kcal/mol): -2046.680844364
Atomization free energy at 298.15 K (kcal/mol): -1879.846909061