Molecule SMILES: CN1CC2N=COCC12
Rotational constants A, B, C (GHz): 2.94319, 1.56769, 1.2212
Dipole moment mu (Debye): 2.3726
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1063.9364
Zero-point vibrational energy (Hartree): 0.161467
Internal energy at 0 K (Hartree): -419.192615
Internal energy at 298.15 K (Hartree): -419.18484
Enthalpy at 298.15 K (Hartree): -419.183895
Free energy at 298.15 K (Hartree): -419.224889
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -1805.313272568
Atomization energy at 298.15 K (kcal/mol): -1817.320657283
Atomization enthalpy at 298.15 K (kcal/mol): -1827.988937792
Atomization free energy at 298.15 K (kcal/mol): -1675.694386019