Molecule SMILES: N=COC1=CN=CC=C1
Rotational constants A, B, C (GHz): 5.21539, 0.98667, 0.845
Dipole moment mu (Debye): 3.651
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1294.0622
Zero-point vibrational energy (Hartree): 0.114696
Internal energy at 0 K (Hartree): -416.856912
Internal energy at 298.15 K (Hartree): -416.849542
Enthalpy at 298.15 K (Hartree): -416.848598
Free energy at 298.15 K (Hartree): -416.889496
Heat capacity at 298.15 K (cal/mol K): 27.187
Atomization energy at 0 K (kcal/mol): -1595.341858569
Atomization energy at 298.15 K (kcal/mol): -1604.049173453
Atomization enthalpy at 298.15 K (kcal/mol): -1612.346097451
Atomization free energy at 298.15 K (kcal/mol): -1492.659423354