Molecule SMILES: CC1(N)C(O)C1(N)C#N
Rotational constants A, B, C (GHz): 2.12951, 1.46995, 1.2078
Dipole moment mu (Debye): 4.1745
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1118.6941
Zero-point vibrational energy (Hartree): 0.145533
Internal energy at 0 K (Hartree): -435.24147
Internal energy at 298.15 K (Hartree): -435.231027
Enthalpy at 298.15 K (Hartree): -435.230083
Free energy at 298.15 K (Hartree): -435.276294
Heat capacity at 298.15 K (cal/mol K): 37.832
Atomization energy at 0 K (kcal/mol): -1687.366053419
Atomization energy at 298.15 K (kcal/mol): -1696.810063869
Atomization enthalpy at 298.15 K (kcal/mol): -1706.885975882
Atomization free energy at 298.15 K (kcal/mol): -1565.724688787