Molecule SMILES: CNc1ncoc(=O)n1
Rotational constants A, B, C (GHz): 3.12758, 1.39028, 0.96826
Dipole moment mu (Debye): 5.3315
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1138.7386
Zero-point vibrational energy (Hartree): 0.102061
Internal energy at 0 K (Hartree): -470.080578
Internal energy at 298.15 K (Hartree): -470.072478
Enthalpy at 298.15 K (Hartree): -470.071534
Free energy at 298.15 K (Hartree): -470.114604
Heat capacity at 298.15 K (cal/mol K): 28.214
Atomization energy at 0 K (kcal/mol): -1450.414262456
Atomization energy at 298.15 K (kcal/mol): -1457.773688008
Atomization enthalpy at 298.15 K (kcal/mol): -1465.477616001
Atomization free energy at 298.15 K (kcal/mol): -1354.758045514