Molecule SMILES: NC1(CC1)C(O)C#N
Rotational constants A, B, C (GHz): 3.05325, 1.62311, 1.43488
Dipole moment mu (Debye): 2.6875
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 933.4483
Zero-point vibrational energy (Hartree): 0.129918
Internal energy at 0 K (Hartree): -379.906189
Internal energy at 298.15 K (Hartree): -379.89772
Enthalpy at 298.15 K (Hartree): -379.896776
Free energy at 298.15 K (Hartree): -379.939033
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1529.769050596
Atomization energy at 298.15 K (kcal/mol): -1538.674658324
Atomization enthalpy at 298.15 K (kcal/mol): -1547.565205836
Atomization free energy at 298.15 K (kcal/mol): -1423.005924354