Molecule SMILES: CC(=O)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.75796, 2.10224, 1.33225
Dipole moment mu (Debye): 2.2976
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 913.1403
Zero-point vibrational energy (Hartree): 0.116439
Internal energy at 0 K (Hartree): -362.622505
Internal energy at 298.15 K (Hartree): -362.614223
Enthalpy at 298.15 K (Hartree): -362.613278
Free energy at 298.15 K (Hartree): -362.655191
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1500.701578698
Atomization energy at 298.15 K (kcal/mol): -1508.836605374
Atomization enthalpy at 298.15 K (kcal/mol): -1517.133529372
Atomization free energy at 298.15 K (kcal/mol): -1400.832893839