Molecule SMILES: CC1(O)C(N)C1C#N
Rotational constants A, B, C (GHz): 2.83228, 1.69134, 1.45787
Dipole moment mu (Debye): 2.4381
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 925.8136
Zero-point vibrational energy (Hartree): 0.129045
Internal energy at 0 K (Hartree): -379.915262
Internal energy at 298.15 K (Hartree): -379.906433
Enthalpy at 298.15 K (Hartree): -379.905488
Free energy at 298.15 K (Hartree): -379.94816
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1535.462439753
Atomization energy at 298.15 K (kcal/mol): -1544.142144241
Atomization enthalpy at 298.15 K (kcal/mol): -1553.032064244
Atomization free energy at 298.15 K (kcal/mol): -1428.733198997