Molecule SMILES: CC1=CCOC(=N)OC1
Rotational constants A, B, C (GHz): 3.20236, 1.29585, 0.99653
Dipole moment mu (Debye): 4.6059
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1198.4263
Zero-point vibrational energy (Hartree): 0.147803
Internal energy at 0 K (Hartree): -439.08595
Internal energy at 298.15 K (Hartree): -439.077435
Enthalpy at 298.15 K (Hartree): -439.076491
Free energy at 298.15 K (Hartree): -439.119536
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1750.6509635781
Atomization energy at 298.15 K (kcal/mol): -1761.305438889
Atomization enthalpy at 298.15 K (kcal/mol): -1771.381350902
Atomization free energy at 298.15 K (kcal/mol): -1628.59293297