Molecule SMILES: CC(=O)CC1(CN1)C#C
Rotational constants A, B, C (GHz): 3.1048, 1.0691, 0.87309
Dipole moment mu (Debye): 3.6895
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1341.3906
Zero-point vibrational energy (Hartree): 0.144562
Internal energy at 0 K (Hartree): -401.905418
Internal energy at 298.15 K (Hartree): -401.895728
Enthalpy at 298.15 K (Hartree): -401.894784
Free energy at 298.15 K (Hartree): -401.940874
Heat capacity at 298.15 K (cal/mol K): 35.138
Atomization energy at 0 K (kcal/mol): -1774.0413615531
Atomization energy at 298.15 K (kcal/mol): -1783.9591412981
Atomization enthalpy at 298.15 K (kcal/mol): -1794.035053311
Atomization free energy at 298.15 K (kcal/mol): -1653.412796447