Molecule SMILES: CC1=COC(=N)C=C1C
Rotational constants A, B, C (GHz): 2.97899, 1.3696, 0.94924
Dipole moment mu (Debye): 3.8831
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1227.897
Zero-point vibrational energy (Hartree): 0.147886
Internal energy at 0 K (Hartree): -401.996761
Internal energy at 298.15 K (Hartree): -401.988265
Enthalpy at 298.15 K (Hartree): -401.987321
Free energy at 298.15 K (Hartree): -402.029636
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -1831.35991614
Atomization energy at 298.15 K (kcal/mol): -1842.026941631
Atomization enthalpy at 298.15 K (kcal/mol): -1852.102853644
Atomization free energy at 298.15 K (kcal/mol): -1709.111750305