Molecule SMILES: c1c[nH]c(=O)c(c1N)N
Rotational constants A, B, C (GHz): 2.34433, 1.87468, 1.0456
Dipole moment mu (Debye): 3.8793
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1077.9323
Zero-point vibrational energy (Hartree): 0.127937
Internal energy at 0 K (Hartree): -434.145263
Internal energy at 298.15 K (Hartree): -434.137405
Enthalpy at 298.15 K (Hartree): -434.136461
Free energy at 298.15 K (Hartree): -434.177121
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1627.33791497
Atomization energy at 298.15 K (kcal/mol): -1636.626930697
Atomization enthalpy at 298.15 K (kcal/mol): -1645.5168507
Atomization free energy at 298.15 K (kcal/mol): -1517.206320416