Molecule SMILES: c1c(noc1NC=O)N
Rotational constants A, B, C (GHz): 5.85753, 0.95609, 0.82291
Dipole moment mu (Debye): 6.1181
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1300.9094
Zero-point vibrational energy (Hartree): 0.10169
Internal energy at 0 K (Hartree): -470.016906
Internal energy at 298.15 K (Hartree): -470.008838
Enthalpy at 298.15 K (Hartree): -470.007894
Free energy at 298.15 K (Hartree): -470.050454
Heat capacity at 298.15 K (cal/mol K): 29.254
Atomization energy at 0 K (kcal/mol): -1410.459509408
Atomization energy at 298.15 K (kcal/mol): -1417.839015248
Atomization enthalpy at 298.15 K (kcal/mol): -1425.542943241
Atomization free energy at 298.15 K (kcal/mol): -1314.503343164