Molecule SMILES: CN=C1NC(=N)ON=C1
Rotational constants A, B, C (GHz): 3.8214, 1.18654, 0.91048
Dipole moment mu (Debye): 2.6783
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1223.9262
Zero-point vibrational energy (Hartree): 0.112755
Internal energy at 0 K (Hartree): -450.105033
Internal energy at 298.15 K (Hartree): -450.096781
Enthalpy at 298.15 K (Hartree): -450.095837
Free energy at 298.15 K (Hartree): -450.138601
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -1453.489056556
Atomization energy at 298.15 K (kcal/mol): -1461.641653484
Atomization enthalpy at 298.15 K (kcal/mol): -1469.938577482
Atomization free energy at 298.15 K (kcal/mol): -1350.807876359