Molecule SMILES: CC1=NC=NC(=N)O1
Rotational constants A, B, C (GHz): 3.98662, 2.06377, 1.37136
Dipole moment mu (Debye): 2.5544
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 844.4523
Zero-point vibrational energy (Hartree): 0.096582
Internal energy at 0 K (Hartree): -394.822731
Internal energy at 298.15 K (Hartree): -394.815855
Enthalpy at 298.15 K (Hartree): -394.814911
Free energy at 298.15 K (Hartree): -394.854306
Heat capacity at 298.15 K (cal/mol K): 24.47
Atomization energy at 0 K (kcal/mol): -1329.136853044
Atomization energy at 298.15 K (kcal/mol): -1336.375796868
Atomization enthalpy at 298.15 K (kcal/mol): -1343.487356365
Atomization free energy at 298.15 K (kcal/mol): -1241.32575362