Molecule SMILES: CC(C)Oc1cc[nH]c1
Rotational constants A, B, C (GHz): 4.17724, 0.94014, 0.84485
Dipole moment mu (Debye): 2.3107
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1428.078
Zero-point vibrational energy (Hartree): 0.170733
Internal energy at 0 K (Hartree): -403.181408
Internal energy at 298.15 K (Hartree): -403.172149
Enthalpy at 298.15 K (Hartree): -403.171205
Free energy at 298.15 K (Hartree): -403.215577
Heat capacity at 298.15 K (cal/mol K): 34.987
Atomization energy at 0 K (kcal/mol): -1946.884950549
Atomization energy at 298.15 K (kcal/mol): -1958.850292161
Atomization enthalpy at 298.15 K (kcal/mol): -1970.112196184
Atomization free energy at 298.15 K (kcal/mol): -1812.077819588