Molecule SMILES: NC1=CNC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 3.11986, 1.46151, 1.00059
Dipole moment mu (Debye): 3.7639
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1113.6455
Zero-point vibrational energy (Hartree): 0.114617
Internal energy at 0 K (Hartree): -450.146174
Internal energy at 298.15 K (Hartree): -450.138102
Enthalpy at 298.15 K (Hartree): -450.137158
Free energy at 298.15 K (Hartree): -450.178965
Heat capacity at 298.15 K (cal/mol K): 30.472
Atomization energy at 0 K (kcal/mol): -1479.305404325
Atomization energy at 298.15 K (kcal/mol): -1487.570952873
Atomization enthalpy at 298.15 K (kcal/mol): -1495.867876871
Atomization free energy at 298.15 K (kcal/mol): -1376.136649635