Molecule SMILES: NC1CC1(CO)C#N
Rotational constants A, B, C (GHz): 2.92054, 1.68828, 1.31418
Dipole moment mu (Debye): 4.4028
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 955.476
Zero-point vibrational energy (Hartree): 0.130744
Internal energy at 0 K (Hartree): -379.905639
Internal energy at 298.15 K (Hartree): -379.897244
Enthalpy at 298.15 K (Hartree): -379.896299
Free energy at 298.15 K (Hartree): -379.938207
Heat capacity at 298.15 K (cal/mol K): 30.924
Atomization energy at 0 K (kcal/mol): -1529.423920646
Atomization energy at 298.15 K (kcal/mol): -1538.37596404
Atomization enthalpy at 298.15 K (kcal/mol): -1547.265884043
Atomization free energy at 298.15 K (kcal/mol): -1422.48760192