Molecule SMILES: c1c(nc([nH]1)C(=O)N)N
Rotational constants A, B, C (GHz): 4.15477, 1.11575, 0.88051
Dipole moment mu (Debye): 2.3863
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1236.7667
Zero-point vibrational energy (Hartree): 0.114977
Internal energy at 0 K (Hartree): -450.208628
Internal energy at 298.15 K (Hartree): -450.200168
Enthalpy at 298.15 K (Hartree): -450.199223
Free energy at 298.15 K (Hartree): -450.241709
Heat capacity at 298.15 K (cal/mol K): 31.314
Atomization energy at 0 K (kcal/mol): -1518.495851411
Atomization energy at 298.15 K (kcal/mol): -1526.517926467
Atomization enthalpy at 298.15 K (kcal/mol): -1534.814222956
Atomization free energy at 298.15 K (kcal/mol): -1415.509074331