Molecule SMILES: CNC(=N)c1ncno1
Rotational constants A, B, C (GHz): 4.50332, 1.09061, 0.88302
Dipole moment mu (Debye): 1.4242
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1253.4769
Zero-point vibrational energy (Hartree): 0.113639
Internal energy at 0 K (Hartree): -450.13022
Internal energy at 298.15 K (Hartree): -450.121738
Enthalpy at 298.15 K (Hartree): -450.120794
Free energy at 298.15 K (Hartree): -450.164298
Heat capacity at 298.15 K (cal/mol K): 29.237
Atomization energy at 0 K (kcal/mol): -1469.294125739
Atomization energy at 298.15 K (kcal/mol): -1477.302395597
Atomization enthalpy at 298.15 K (kcal/mol): -1485.599319595
Atomization free energy at 298.15 K (kcal/mol): -1366.932975132