Molecule SMILES: Cc1nc(co1)NC
Rotational constants A, B, C (GHz): 6.64378, 1.27241, 1.08656
Dipole moment mu (Debye): 1.058
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1088.2019
Zero-point vibrational energy (Hartree): 0.130853
Internal energy at 0 K (Hartree): -379.957566
Internal energy at 298.15 K (Hartree): -379.949439
Enthalpy at 298.15 K (Hartree): -379.948495
Free energy at 298.15 K (Hartree): -379.990362
Heat capacity at 298.15 K (cal/mol K): 28.857
Atomization energy at 0 K (kcal/mol): -1562.008580489
Atomization energy at 298.15 K (kcal/mol): -1571.128796295
Atomization enthalpy at 298.15 K (kcal/mol): -1580.019343807
Atomization free energy at 298.15 K (kcal/mol): -1455.215333815