Molecule SMILES: CC1C=CC2(C)COC12
Rotational constants A, B, C (GHz): 2.73071, 1.55696, 1.2529
Dipole moment mu (Debye): 1.613
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1106.6289
Zero-point vibrational energy (Hartree): 0.182919
Internal energy at 0 K (Hartree): -387.092129
Internal energy at 298.15 K (Hartree): -387.083596
Enthalpy at 298.15 K (Hartree): -387.082651
Free energy at 298.15 K (Hartree): -387.124828
Heat capacity at 298.15 K (cal/mol K): 33.336
Atomization energy at 0 K (kcal/mol): -2039.4657458821
Atomization energy at 298.15 K (kcal/mol): -2052.7758392811
Atomization enthalpy at 298.15 K (kcal/mol): -2064.6301118
Atomization free energy at 298.15 K (kcal/mol): -1897.3588027241