Molecule SMILES: CC1=CC2(C)OC2C1
Rotational constants A, B, C (GHz): 4.21344, 1.63489, 1.35179
Dipole moment mu (Debye): 1.95
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 971.3151
Zero-point vibrational energy (Hartree): 0.152871
Internal energy at 0 K (Hartree): -347.810504
Internal energy at 298.15 K (Hartree): -347.802719
Enthalpy at 298.15 K (Hartree): -347.801775
Free energy at 298.15 K (Hartree): -347.842095
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1766.934194619
Atomization energy at 298.15 K (kcal/mol): -1778.0473790091
Atomization enthalpy at 298.15 K (kcal/mol): -1788.123918531
Atomization free energy at 298.15 K (kcal/mol): -1646.630051666