Molecule SMILES: CCNC1C(O)C1C#N
Rotational constants A, B, C (GHz): 2.50768, 1.03356, 0.91452
Dipole moment mu (Debye): 3.8617
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1383.1136
Zero-point vibrational energy (Hartree): 0.158207
Internal energy at 0 K (Hartree): -419.190745
Internal energy at 298.15 K (Hartree): -419.180812
Enthalpy at 298.15 K (Hartree): -419.179867
Free energy at 298.15 K (Hartree): -419.226361
Heat capacity at 298.15 K (cal/mol K): 35.384
Atomization energy at 0 K (kcal/mol): -1804.139830738
Atomization energy at 298.15 K (kcal/mol): -1814.793051031
Atomization enthalpy at 298.15 K (kcal/mol): -1825.46133154
Atomization free energy at 298.15 K (kcal/mol): -1676.618079267