Molecule SMILES: CC1=CC2OC(=N)C2C1
Rotational constants A, B, C (GHz): 3.40122, 1.26923, 1.10887
Dipole moment mu (Debye): 3.0259
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1148.93
Zero-point vibrational energy (Hartree): 0.148932
Internal energy at 0 K (Hartree): -401.971404
Internal energy at 298.15 K (Hartree): -401.963638
Enthalpy at 298.15 K (Hartree): -401.962693
Free energy at 298.15 K (Hartree): -402.003797
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -1815.4481704271
Atomization energy at 298.15 K (kcal/mol): -1826.573277488
Atomization enthalpy at 298.15 K (kcal/mol): -1836.648561992
Atomization free energy at 298.15 K (kcal/mol): -1692.8975452541