Molecule SMILES: CN1CC1C(=O)C#C
Rotational constants A, B, C (GHz): 4.33799, 1.32684, 1.24292
Dipole moment mu (Debye): 1.7163
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1010.5997
Zero-point vibrational energy (Hartree): 0.116554
Internal energy at 0 K (Hartree): -362.603532
Internal energy at 298.15 K (Hartree): -362.595311
Enthalpy at 298.15 K (Hartree): -362.594366
Free energy at 298.15 K (Hartree): -362.636419
Heat capacity at 298.15 K (cal/mol K): 29.527
Atomization energy at 0 K (kcal/mol): -1488.795850441
Atomization energy at 298.15 K (kcal/mol): -1496.969155166
Atomization enthalpy at 298.15 K (kcal/mol): -1505.266079164
Atomization free energy at 298.15 K (kcal/mol): -1389.053294891