Molecule SMILES: OC1C(=N)OCC11CN1
Rotational constants A, B, C (GHz): 2.74228, 1.60284, 1.14985
Dipole moment mu (Debye): 1.0254
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1051.6099
Zero-point vibrational energy (Hartree): 0.13733
Internal energy at 0 K (Hartree): -455.1297
Internal energy at 298.15 K (Hartree): -455.121788
Enthalpy at 298.15 K (Hartree): -455.120844
Free energy at 298.15 K (Hartree): -455.162112
Heat capacity at 298.15 K (cal/mol K): 30.413
Atomization energy at 0 K (kcal/mol): -1629.5003109841
Atomization energy at 298.15 K (kcal/mol): -1639.643993969
Atomization enthalpy at 298.15 K (kcal/mol): -1649.126909977
Atomization free energy at 298.15 K (kcal/mol): -1513.082958777