Molecule SMILES: OC12CC1OC=NCC2
Rotational constants A, B, C (GHz): 2.5782, 1.72335, 1.24313
Dipole moment mu (Debye): 2.7277
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1023.7917
Zero-point vibrational energy (Hartree): 0.148361
Internal energy at 0 K (Hartree): -439.06672
Internal energy at 298.15 K (Hartree): -439.058838
Enthalpy at 298.15 K (Hartree): -439.057894
Free energy at 298.15 K (Hartree): -439.098779
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1738.583965508
Atomization energy at 298.15 K (kcal/mol): -1749.635654016
Atomization enthalpy at 298.15 K (kcal/mol): -1759.711566029
Atomization free energy at 298.15 K (kcal/mol): -1615.567728657