Molecule SMILES: CC(C)Oc1c[nH]nc1
Rotational constants A, B, C (GHz): 4.27306, 0.93879, 0.85051
Dipole moment mu (Debye): 1.266
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1401.3348
Zero-point vibrational energy (Hartree): 0.159685
Internal energy at 0 K (Hartree): -419.222249
Internal energy at 298.15 K (Hartree): -419.213268
Enthalpy at 298.15 K (Hartree): -419.212324
Free energy at 298.15 K (Hartree): -419.256548
Heat capacity at 298.15 K (cal/mol K): 33.282
Atomization energy at 0 K (kcal/mol): -1823.908874274
Atomization energy at 298.15 K (kcal/mol): -1835.1594831351
Atomization enthalpy at 298.15 K (kcal/mol): -1845.828391153
Atomization free energy at 298.15 K (kcal/mol): -1695.56069345