Molecule SMILES: Cc1nc([nH]n1)C(C)C
Rotational constants A, B, C (GHz): 3.82205, 1.04039, 0.86665
Dipole moment mu (Debye): 2.6611
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1397.0402
Zero-point vibrational energy (Hartree): 0.171561
Internal energy at 0 K (Hartree): -399.381198
Internal energy at 298.15 K (Hartree): -399.371705
Enthalpy at 298.15 K (Hartree): -399.370761
Free energy at 298.15 K (Hartree): -399.416283
Heat capacity at 298.15 K (cal/mol K): 34.458
Atomization energy at 0 K (kcal/mol): -1911.37986382
Atomization energy at 298.15 K (kcal/mol): -1923.1977408171
Atomization enthalpy at 298.15 K (kcal/mol): -1934.45964484
Atomization free energy at 298.15 K (kcal/mol): -1776.7873409371