Molecule SMILES: c1c(nc[nH]1)NC(=O)N
Rotational constants A, B, C (GHz): 5.1261, 1.00298, 0.83959
Dipole moment mu (Debye): 1.3982
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1285.3558
Zero-point vibrational energy (Hartree): 0.115559
Internal energy at 0 K (Hartree): -450.206978
Internal energy at 298.15 K (Hartree): -450.198989
Enthalpy at 298.15 K (Hartree): -450.198044
Free energy at 298.15 K (Hartree): -450.23991
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1517.460461561
Atomization energy at 298.15 K (kcal/mol): -1525.778093356
Atomization enthalpy at 298.15 K (kcal/mol): -1534.074389845
Atomization free energy at 298.15 K (kcal/mol): -1414.38018564