Molecule SMILES: CC1=CCOC=NC1
Rotational constants A, B, C (GHz): 3.52301, 1.87368, 1.3609
Dipole moment mu (Debye): 2.1512
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 925.0093
Zero-point vibrational energy (Hartree): 0.143217
Internal energy at 0 K (Hartree): -363.865656
Internal energy at 298.15 K (Hartree): -363.858088
Enthalpy at 298.15 K (Hartree): -363.857144
Free energy at 298.15 K (Hartree): -363.897559
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1652.9383996431
Atomization energy at 298.15 K (kcal/mol): -1663.2985732331
Atomization enthalpy at 298.15 K (kcal/mol): -1672.78211675
Atomization free energy at 298.15 K (kcal/mol): -1539.207413465