Molecule SMILES: N=C1NC=CNC(=O)N1
Rotational constants A, B, C (GHz): 2.412, 1.78224, 1.04709
Dipole moment mu (Debye): 5.1243
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1068.7212
Zero-point vibrational energy (Hartree): 0.116409
Internal energy at 0 K (Hartree): -450.183046
Internal energy at 298.15 K (Hartree): -450.175325
Enthalpy at 298.15 K (Hartree): -450.174381
Free energy at 298.15 K (Hartree): -450.215639
Heat capacity at 298.15 K (cal/mol K): 29.222
Atomization energy at 0 K (kcal/mol): -1502.442916173
Atomization energy at 298.15 K (kcal/mol): -1510.92872038
Atomization enthalpy at 298.15 K (kcal/mol): -1519.225644378
Atomization free energy at 298.15 K (kcal/mol): -1399.149914701