Molecule SMILES: CC(C)c1nc(co1)N
Rotational constants A, B, C (GHz): 3.93702, 0.97101, 0.93934
Dipole moment mu (Debye): 1.3012
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1356.077
Zero-point vibrational energy (Hartree): 0.159491
Internal energy at 0 K (Hartree): -419.252117
Internal energy at 298.15 K (Hartree): -419.242787
Enthalpy at 298.15 K (Hartree): -419.241842
Free energy at 298.15 K (Hartree): -419.286676
Heat capacity at 298.15 K (cal/mol K): 34.468
Atomization energy at 0 K (kcal/mol): -1842.651313086
Atomization energy at 298.15 K (kcal/mol): -1853.6829213061
Atomization enthalpy at 298.15 K (kcal/mol): -1864.3512018151
Atomization free energy at 298.15 K (kcal/mol): -1714.466284602