Molecule SMILES: CC(C)(C)c1ccoc1
Rotational constants A, B, C (GHz): 3.07229, 1.17354, 1.04497
Dipole moment mu (Debye): 0.7983
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1254.3394
Zero-point vibrational energy (Hartree): 0.181788
Internal energy at 0 K (Hartree): -387.129069
Internal energy at 298.15 K (Hartree): -387.119853
Enthalpy at 298.15 K (Hartree): -387.118909
Free energy at 298.15 K (Hartree): -387.162798
Heat capacity at 298.15 K (cal/mol K): 35.61
Atomization energy at 0 K (kcal/mol): -2062.6459283421
Atomization energy at 298.15 K (kcal/mol): -2075.5274330941
Atomization enthalpy at 298.15 K (kcal/mol): -2087.382333122
Atomization free energy at 298.15 K (kcal/mol): -1921.1853194541