Molecule SMILES: c1c(c([nH]n1)NC=O)N
Rotational constants A, B, C (GHz): 3.05531, 1.34914, 0.94054
Dipole moment mu (Debye): 4.3747
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1164.6594
Zero-point vibrational energy (Hartree): 0.115686
Internal energy at 0 K (Hartree): -450.165412
Internal energy at 298.15 K (Hartree): -450.157423
Enthalpy at 298.15 K (Hartree): -450.156479
Free energy at 298.15 K (Hartree): -450.198195
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1491.377422467
Atomization energy at 298.15 K (kcal/mol): -1499.695054262
Atomization enthalpy at 298.15 K (kcal/mol): -1507.99197826
Atomization free energy at 298.15 K (kcal/mol): -1388.203647705