Molecule SMILES: c1c([nH]nc1NC=O)N
Rotational constants A, B, C (GHz): 3.90556, 1.07121, 0.84194
Dipole moment mu (Debye): 3.2956
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1280.5987
Zero-point vibrational energy (Hartree): 0.115024
Internal energy at 0 K (Hartree): -450.170856
Internal energy at 298.15 K (Hartree): -450.162578
Enthalpy at 298.15 K (Hartree): -450.161634
Free energy at 298.15 K (Hartree): -450.203966
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1494.793581463
Atomization energy at 298.15 K (kcal/mol): -1502.929863157
Atomization enthalpy at 298.15 K (kcal/mol): -1511.226787155
Atomization free energy at 298.15 K (kcal/mol): -1391.825002144