Molecule SMILES: NC12C3NC1C3NC2=O
Rotational constants A, B, C (GHz): 2.96823, 1.93023, 1.35581
Dipole moment mu (Debye): 3.9018
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 914.8131
Zero-point vibrational energy (Hartree): 0.126824
Internal energy at 0 K (Hartree): -434.022248
Internal energy at 298.15 K (Hartree): -434.015274
Enthalpy at 298.15 K (Hartree): -434.01433
Free energy at 298.15 K (Hartree): -434.053212
Heat capacity at 298.15 K (cal/mol K): 28.49
Atomization energy at 0 K (kcal/mol): -1550.144895335
Atomization energy at 298.15 K (kcal/mol): -1559.988629018
Atomization enthalpy at 298.15 K (kcal/mol): -1568.878549021
Atomization free energy at 298.15 K (kcal/mol): -1439.452307735