Molecule SMILES: c1nc(nn1C=O)N
Rotational constants A, B, C (GHz): 5.71764, 1.50532, 1.19257
Dipole moment mu (Debye): 2.9017
Isotropic polarizability alpha (Bohr^3): 61.22
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 915.9632
Zero-point vibrational energy (Hartree): 0.085935
Internal energy at 0 K (Hartree): -410.880435
Internal energy at 298.15 K (Hartree): -410.873811
Enthalpy at 298.15 K (Hartree): -410.872867
Free energy at 298.15 K (Hartree): -410.91131
Heat capacity at 298.15 K (cal/mol K): 24.145
Atomization energy at 0 K (kcal/mol): -1216.742461036
Atomization energy at 298.15 K (kcal/mol): -1223.250356875
Atomization enthalpy at 298.15 K (kcal/mol): -1229.768920367
Atomization free energy at 298.15 K (kcal/mol): -1134.869479279