Molecule SMILES: CC1=NC(=N)N=CO1
Rotational constants A, B, C (GHz): 4.11575, 1.98519, 1.35044
Dipole moment mu (Debye): 4.5195
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 854.8647
Zero-point vibrational energy (Hartree): 0.0967
Internal energy at 0 K (Hartree): -394.817573
Internal energy at 298.15 K (Hartree): -394.810756
Enthalpy at 298.15 K (Hartree): -394.809812
Free energy at 298.15 K (Hartree): -394.849035
Heat capacity at 298.15 K (cal/mol K): 24.487
Atomization energy at 0 K (kcal/mol): -1325.900161622
Atomization energy at 298.15 K (kcal/mol): -1333.176128477
Atomization enthalpy at 298.15 K (kcal/mol): -1340.287687974
Atomization free energy at 298.15 K (kcal/mol): -1238.018153681