Molecule SMILES: CC1=CC2(C)CC2OC1
Rotational constants A, B, C (GHz): 2.66703, 1.44104, 1.0881
Dipole moment mu (Debye): 1.1237
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1201.7766
Zero-point vibrational energy (Hartree): 0.182115
Internal energy at 0 K (Hartree): -387.08866
Internal energy at 298.15 K (Hartree): -387.079811
Enthalpy at 298.15 K (Hartree): -387.078867
Free energy at 298.15 K (Hartree): -387.121597
Heat capacity at 298.15 K (cal/mol K): 34.55
Atomization energy at 0 K (kcal/mol): -2037.2889171611
Atomization energy at 298.15 K (kcal/mol): -2050.4007177161
Atomization enthalpy at 298.15 K (kcal/mol): -2062.255617744
Atomization free energy at 298.15 K (kcal/mol): -1895.3313211451