Molecule SMILES: Cc1nc(co1)N
Rotational constants A, B, C (GHz): 7.04294, 2.13598, 1.6589
Dipole moment mu (Debye): 1.2965
Isotropic polarizability alpha (Bohr^3): 56.39
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 724.1518
Zero-point vibrational energy (Hartree): 0.1028
Internal energy at 0 K (Hartree): -340.674744
Internal energy at 298.15 K (Hartree): -340.668051
Enthalpy at 298.15 K (Hartree): -340.667106
Free energy at 298.15 K (Hartree): -340.705321
Heat capacity at 298.15 K (cal/mol K): 24.134
Atomization energy at 0 K (kcal/mol): -1288.725900953
Atomization energy at 298.15 K (kcal/mol): -1296.079678924
Atomization enthalpy at 298.15 K (kcal/mol): -1303.191238421
Atomization free energy at 298.15 K (kcal/mol): -1203.038291985