Molecule SMILES: c1cn(c(n1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.88503, 1.64407, 1.05734
Dipole moment mu (Debye): 3.1571
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1056.1846
Zero-point vibrational energy (Hartree): 0.115257
Internal energy at 0 K (Hartree): -450.205172
Internal energy at 298.15 K (Hartree): -450.19732
Enthalpy at 298.15 K (Hartree): -450.196376
Free energy at 298.15 K (Hartree): -450.237442
Heat capacity at 298.15 K (cal/mol K): 30.361
Atomization energy at 0 K (kcal/mol): -1516.327180307
Atomization energy at 298.15 K (kcal/mol): -1524.730780835
Atomization enthalpy at 298.15 K (kcal/mol): -1533.027704833
Atomization free energy at 298.15 K (kcal/mol): -1412.831493428