Molecule SMILES: c1nc(nn1C=O)CN
Rotational constants A, B, C (GHz): 4.5732, 0.95899, 0.83166
Dipole moment mu (Debye): 3.3317
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1331.3448
Zero-point vibrational energy (Hartree): 0.114519
Internal energy at 0 K (Hartree): -450.155107
Internal energy at 298.15 K (Hartree): -450.14699
Enthalpy at 298.15 K (Hartree): -450.146046
Free energy at 298.15 K (Hartree): -450.188789
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1484.910942222
Atomization energy at 298.15 K (kcal/mol): -1493.148252865
Atomization enthalpy at 298.15 K (kcal/mol): -1501.445176863
Atomization free energy at 298.15 K (kcal/mol): -1382.301298051