Molecule SMILES: Cn1ncc(n1)N(=O)=O
Rotational constants A, B, C (GHz): 4.54718, 1.14712, 0.92143
Dipole moment mu (Debye): 4.6837
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.2946
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1171.8604
Zero-point vibrational energy (Hartree): 0.089859
Internal energy at 0 K (Hartree): -485.981217
Internal energy at 298.15 K (Hartree): -485.973522
Enthalpy at 298.15 K (Hartree): -485.972578
Free energy at 298.15 K (Hartree): -486.015168
Heat capacity at 298.15 K (cal/mol K): 26.055
Atomization energy at 0 K (kcal/mol): -1239.460169363
Atomization energy at 298.15 K (kcal/mol): -1246.184555807
Atomization enthalpy at 298.15 K (kcal/mol): -1253.295487795
Atomization free energy at 298.15 K (kcal/mol): -1150.134263213