Molecule SMILES: CC1=CC2OC=NC2C1
Rotational constants A, B, C (GHz): 3.56125, 1.35927, 1.15945
Dipole moment mu (Debye): 1.9283
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1096.8176
Zero-point vibrational energy (Hartree): 0.14998
Internal energy at 0 K (Hartree): -401.988425
Internal energy at 298.15 K (Hartree): -401.980969
Enthalpy at 298.15 K (Hartree): -401.980025
Free energy at 298.15 K (Hartree): -402.020519
Heat capacity at 298.15 K (cal/mol K): 28.817
Atomization energy at 0 K (kcal/mol): -1826.1290011161
Atomization energy at 298.15 K (kcal/mol): -1837.448635967
Atomization enthalpy at 298.15 K (kcal/mol): -1847.52454798
Atomization free energy at 298.15 K (kcal/mol): -1703.390750752