Molecule SMILES: CCC1OC=NC1CC
Rotational constants A, B, C (GHz): 2.55462, 1.18144, 0.87094
Dipole moment mu (Debye): 1.6409
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1410.0848
Zero-point vibrational energy (Hartree): 0.194486
Internal energy at 0 K (Hartree): -404.377358
Internal energy at 298.15 K (Hartree): -404.367682
Enthalpy at 298.15 K (Hartree): -404.366738
Free energy at 298.15 K (Hartree): -404.412699
Heat capacity at 298.15 K (cal/mol K): 35.289
Atomization energy at 0 K (kcal/mol): -2069.5027191851
Atomization energy at 298.15 K (kcal/mol): -2082.983495032
Atomization enthalpy at 298.15 K (kcal/mol): -2095.431391065
Atomization free energy at 298.15 K (kcal/mol): -1922.060067