Molecule SMILES: c1c(nc[nH]1)OC(=O)N
Rotational constants A, B, C (GHz): 5.14982, 1.05642, 0.87686
Dipole moment mu (Debye): 1.1261
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1226.235
Zero-point vibrational energy (Hartree): 0.102809
Internal energy at 0 K (Hartree): -470.080883
Internal energy at 298.15 K (Hartree): -470.073038
Enthalpy at 298.15 K (Hartree): -470.072094
Free energy at 298.15 K (Hartree): -470.114016
Heat capacity at 298.15 K (cal/mol K): 28.756
Atomization energy at 0 K (kcal/mol): -1450.605652701
Atomization energy at 298.15 K (kcal/mol): -1458.125093048
Atomization enthalpy at 298.15 K (kcal/mol): -1465.829021041
Atomization free energy at 298.15 K (kcal/mol): -1354.389070222