Molecule SMILES: CC1=CC2(C)COC2C1
Rotational constants A, B, C (GHz): 2.69761, 1.40389, 1.16726
Dipole moment mu (Debye): 1.7104
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1174.8283
Zero-point vibrational energy (Hartree): 0.182446
Internal energy at 0 K (Hartree): -387.09927
Internal energy at 298.15 K (Hartree): -387.090601
Enthalpy at 298.15 K (Hartree): -387.089656
Free energy at 298.15 K (Hartree): -387.132183
Heat capacity at 298.15 K (cal/mol K): 33.644
Atomization energy at 0 K (kcal/mol): -2043.9467876511
Atomization energy at 298.15 K (kcal/mol): -2057.1715398261
Atomization enthalpy at 298.15 K (kcal/mol): -2069.025812345
Atomization free energy at 298.15 K (kcal/mol): -1901.9741314191