Molecule SMILES: NC1C(O)CC1C#N
Rotational constants A, B, C (GHz): 2.71381, 1.89602, 1.67188
Dipole moment mu (Debye): 5.2055
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 862.8194
Zero-point vibrational energy (Hartree): 0.131133
Internal energy at 0 K (Hartree): -379.913393
Internal energy at 298.15 K (Hartree): -379.905327
Enthalpy at 298.15 K (Hartree): -379.904383
Free energy at 298.15 K (Hartree): -379.945699
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1534.289625432
Atomization energy at 298.15 K (kcal/mol): -1543.448119287
Atomization enthalpy at 298.15 K (kcal/mol): -1552.338666799
Atomization free energy at 298.15 K (kcal/mol): -1427.188899348