Molecule SMILES: N=C1N=CNC=CC1=O
Rotational constants A, B, C (GHz): 2.57301, 1.77395, 1.15121
Dipole moment mu (Debye): 7.7425
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1008.4327
Zero-point vibrational energy (Hartree): 0.103463
Internal energy at 0 K (Hartree): -432.894567
Internal energy at 298.15 K (Hartree): -432.887219
Enthalpy at 298.15 K (Hartree): -432.886275
Free energy at 298.15 K (Hartree): -432.926866
Heat capacity at 298.15 K (cal/mol K): 27.37
Atomization energy at 0 K (kcal/mol): -1470.36653862
Atomization energy at 298.15 K (kcal/mol): -1478.198478449
Atomization enthalpy at 298.15 K (kcal/mol): -1485.902406442
Atomization free energy at 298.15 K (kcal/mol): -1373.882637307