Molecule SMILES: CC1=CC2(C)OC2CC1
Rotational constants A, B, C (GHz): 2.66819, 1.44214, 1.06495
Dipole moment mu (Debye): 1.806
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1212.4472
Zero-point vibrational energy (Hartree): 0.182328
Internal energy at 0 K (Hartree): -387.107164
Internal energy at 298.15 K (Hartree): -387.09839
Enthalpy at 298.15 K (Hartree): -387.097446
Free energy at 298.15 K (Hartree): -387.140003
Heat capacity at 298.15 K (cal/mol K): 34.356
Atomization energy at 0 K (kcal/mol): -2048.9003436971
Atomization energy at 298.15 K (kcal/mol): -2062.0592074271
Atomization enthalpy at 298.15 K (kcal/mol): -2073.914107455
Atomization free energy at 298.15 K (kcal/mol): -1906.881251799