Molecule SMILES: CC1=CC2N=COC2C1
Rotational constants A, B, C (GHz): 3.57876, 1.35688, 1.15508
Dipole moment mu (Debye): 2.064
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1098.7173
Zero-point vibrational energy (Hartree): 0.149939
Internal energy at 0 K (Hartree): -401.987183
Internal energy at 298.15 K (Hartree): -401.979714
Enthalpy at 298.15 K (Hartree): -401.97877
Free energy at 298.15 K (Hartree): -402.019325
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1825.3496349381
Atomization energy at 298.15 K (kcal/mol): -1836.6611121721
Atomization enthalpy at 298.15 K (kcal/mol): -1846.737024185
Atomization free energy at 298.15 K (kcal/mol): -1702.641505006