Molecule SMILES: CC1=CC2(C)OC2(C)C1
Rotational constants A, B, C (GHz): 2.71956, 1.3921, 1.06917
Dipole moment mu (Debye): 1.883
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1227.2289
Zero-point vibrational energy (Hartree): 0.180224
Internal energy at 0 K (Hartree): -387.107021
Internal energy at 298.15 K (Hartree): -387.097595
Enthalpy at 298.15 K (Hartree): -387.096651
Free energy at 298.15 K (Hartree): -387.140446
Heat capacity at 298.15 K (cal/mol K): 36.201
Atomization energy at 0 K (kcal/mol): -2048.81060991
Atomization energy at 298.15 K (kcal/mol): -2061.5603377721
Atomization enthalpy at 298.15 K (kcal/mol): -2073.4152378
Atomization free energy at 298.15 K (kcal/mol): -1907.1592382861