Molecule SMILES: CN1CC1C(O)C#C
Rotational constants A, B, C (GHz): 3.82363, 1.39805, 1.12189
Dipole moment mu (Debye): 1.1509
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1065.5355
Zero-point vibrational energy (Hartree): 0.139577
Internal energy at 0 K (Hartree): -363.781616
Internal energy at 298.15 K (Hartree): -363.772694
Enthalpy at 298.15 K (Hartree): -363.77175
Free energy at 298.15 K (Hartree): -363.815043
Heat capacity at 298.15 K (cal/mol K): 32.43
Atomization energy at 0 K (kcal/mol): -1600.202543283
Atomization energy at 298.15 K (kcal/mol): -1609.713069687
Atomization enthalpy at 298.15 K (kcal/mol): -1619.196613204
Atomization free energy at 298.15 K (kcal/mol): -1487.427880821