Molecule SMILES: CC1CN(C(C)=N)C1=O
Rotational constants A, B, C (GHz): 2.93785, 1.23044, 0.92507
Dipole moment mu (Debye): 0.9421
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1292.5632
Zero-point vibrational energy (Hartree): 0.158698
Internal energy at 0 K (Hartree): -419.253264
Internal energy at 298.15 K (Hartree): -419.243719
Enthalpy at 298.15 K (Hartree): -419.242775
Free energy at 298.15 K (Hartree): -419.288198
Heat capacity at 298.15 K (cal/mol K): 33.99
Atomization energy at 0 K (kcal/mol): -1843.371065909
Atomization energy at 298.15 K (kcal/mol): -1854.267759694
Atomization enthalpy at 298.15 K (kcal/mol): -1864.936667712
Atomization free energy at 298.15 K (kcal/mol): -1715.4213533001