Molecule SMILES: c1[nH]c(c(n1)NC=O)N
Rotational constants A, B, C (GHz): 3.24762, 1.3956, 0.98394
Dipole moment mu (Debye): 2.4824
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1117.6052
Zero-point vibrational energy (Hartree): 0.11585
Internal energy at 0 K (Hartree): -450.189223
Internal energy at 298.15 K (Hartree): -450.181395
Enthalpy at 298.15 K (Hartree): -450.180451
Free energy at 298.15 K (Hartree): -450.222103
Heat capacity at 298.15 K (cal/mol K): 29.314
Atomization energy at 0 K (kcal/mol): -1506.319039266
Atomization energy at 298.15 K (kcal/mol): -1514.73770001
Atomization enthalpy at 298.15 K (kcal/mol): -1523.034624008
Atomization free energy at 298.15 K (kcal/mol): -1403.206132877