Molecule SMILES: C#CCN1CC(=NO)C1
Rotational constants A, B, C (GHz): 6.60071, 0.72899, 0.67231
Dipole moment mu (Debye): 0.8668
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1594.4179
Zero-point vibrational energy (Hartree): 0.133239
Internal energy at 0 K (Hartree): -417.891418
Internal energy at 298.15 K (Hartree): -417.882228
Enthalpy at 298.15 K (Hartree): -417.881284
Free energy at 298.15 K (Hartree): -417.925867
Heat capacity at 298.15 K (cal/mol K): 33.507
Atomization energy at 0 K (kcal/mol): -1616.652064209
Atomization energy at 298.15 K (kcal/mol): -1625.994418201
Atomization enthalpy at 298.15 K (kcal/mol): -1635.477334209
Atomization free energy at 298.15 K (kcal/mol): -1501.768971507