Molecule SMILES: NC1=NC(=O)OC(=N)N1
Rotational constants A, B, C (GHz): 2.10369, 1.98937, 1.02286
Dipole moment mu (Debye): 6.5131
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1058.1546
Zero-point vibrational energy (Hartree): 0.090979
Internal energy at 0 K (Hartree): -486.146311
Internal energy at 298.15 K (Hartree): -486.138604
Enthalpy at 298.15 K (Hartree): -486.13766
Free energy at 298.15 K (Hartree): -486.178835
Heat capacity at 298.15 K (cal/mol K): 28.536
Atomization energy at 0 K (kcal/mol): -1343.058140209
Atomization energy at 298.15 K (kcal/mol): -1349.774996545
Atomization enthalpy at 298.15 K (kcal/mol): -1356.885928533
Atomization free energy at 298.15 K (kcal/mol): -1252.836778716