Molecule SMILES: N=C1C=CC=CN1C=O
Rotational constants A, B, C (GHz): 2.75256, 1.64308, 1.0289
Dipole moment mu (Debye): 3.7188
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.1469
Electronic spatial extent r2 (Bohr^2): 1080.5098
Zero-point vibrational energy (Hartree): 0.115082
Internal energy at 0 K (Hartree): -416.870102
Internal energy at 298.15 K (Hartree): -416.862815
Enthalpy at 298.15 K (Hartree): -416.861871
Free energy at 298.15 K (Hartree): -416.902216
Heat capacity at 298.15 K (cal/mol K): 27.651
Atomization energy at 0 K (kcal/mol): -1603.618702279
Atomization energy at 298.15 K (kcal/mol): -1612.3781004101
Atomization enthalpy at 298.15 K (kcal/mol): -1620.675024408
Atomization free energy at 298.15 K (kcal/mol): -1500.6413378341