Molecule SMILES: CCN1CC1C#CC=O
Rotational constants A, B, C (GHz): 3.78276, 0.67922, 0.60479
Dipole moment mu (Debye): 3.6675
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1815.2007
Zero-point vibrational energy (Hartree): 0.145151
Internal energy at 0 K (Hartree): -401.895984
Internal energy at 298.15 K (Hartree): -401.886149
Enthalpy at 298.15 K (Hartree): -401.885205
Free energy at 298.15 K (Hartree): -401.932172
Heat capacity at 298.15 K (cal/mol K): 33.879
Atomization energy at 0 K (kcal/mol): -1768.121441647
Atomization energy at 298.15 K (kcal/mol): -1777.948232587
Atomization enthalpy at 298.15 K (kcal/mol): -1788.0241446
Atomization free energy at 298.15 K (kcal/mol): -1647.952213129