Molecule SMILES: CC1=CC2OC1C2(C)C
Rotational constants A, B, C (GHz): 2.7642, 1.46964, 1.28281
Dipole moment mu (Debye): 1.8881
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1118.0242
Zero-point vibrational energy (Hartree): 0.181068
Internal energy at 0 K (Hartree): -387.055518
Internal energy at 298.15 K (Hartree): -387.046665
Enthalpy at 298.15 K (Hartree): -387.045721
Free energy at 298.15 K (Hartree): -387.088257
Heat capacity at 298.15 K (cal/mol K): 35.001
Atomization energy at 0 K (kcal/mol): -2016.4920138831
Atomization energy at 298.15 K (kcal/mol): -2029.6013044021
Atomization enthalpy at 298.15 K (kcal/mol): -2041.45620443
Atomization free energy at 298.15 K (kcal/mol): -1874.410171085