Molecule SMILES: CC1C2OC=NC12C
Rotational constants A, B, C (GHz): 2.74691, 2.41654, 1.81834
Dipole moment mu (Debye): 1.3947
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 818.5471
Zero-point vibrational energy (Hartree): 0.142396
Internal energy at 0 K (Hartree): -363.866774
Internal energy at 298.15 K (Hartree): -363.859262
Enthalpy at 298.15 K (Hartree): -363.858318
Free energy at 298.15 K (Hartree): -363.898234
Heat capacity at 298.15 K (cal/mol K): 28.312
Atomization energy at 0 K (kcal/mol): -1653.6399547051
Atomization energy at 298.15 K (kcal/mol): -1664.035268799
Atomization enthalpy at 298.15 K (kcal/mol): -1673.518812316
Atomization free energy at 298.15 K (kcal/mol): -1539.63098204