Molecule SMILES: CC1=CC2(C)COC1C2
Rotational constants A, B, C (GHz): 2.79992, 1.52673, 1.28273
Dipole moment mu (Debye): 1.4144
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1101.7593
Zero-point vibrational energy (Hartree): 0.183326
Internal energy at 0 K (Hartree): -387.103442
Internal energy at 298.15 K (Hartree): -387.095193
Enthalpy at 298.15 K (Hartree): -387.094249
Free energy at 298.15 K (Hartree): -387.135598
Heat capacity at 298.15 K (cal/mol K): 33.135
Atomization energy at 0 K (kcal/mol): -2046.564755199
Atomization energy at 298.15 K (kcal/mol): -2060.0530611541
Atomization enthalpy at 298.15 K (kcal/mol): -2071.907961182
Atomization free energy at 298.15 K (kcal/mol): -1904.1170746541