Molecule SMILES: N=C1N=CC=CN1C=O
Rotational constants A, B, C (GHz): 3.21428, 1.574, 1.07873
Dipole moment mu (Debye): 5.4731
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0762
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 1034.0413
Zero-point vibrational energy (Hartree): 0.102752
Internal energy at 0 K (Hartree): -432.909615
Internal energy at 298.15 K (Hartree): -432.902375
Enthalpy at 298.15 K (Hartree): -432.901431
Free energy at 298.15 K (Hartree): -432.94197
Heat capacity at 298.15 K (cal/mol K): 26.772
Atomization energy at 0 K (kcal/mol): -1479.809294052
Atomization energy at 298.15 K (kcal/mol): -1487.709004853
Atomization enthalpy at 298.15 K (kcal/mol): -1495.412932846
Atomization free energy at 298.15 K (kcal/mol): -1383.360533243