Molecule SMILES: CN1CC1(C#C)C(C)=O
Rotational constants A, B, C (GHz): 2.10645, 1.57572, 1.07236
Dipole moment mu (Debye): 3.1489
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1177.0861
Zero-point vibrational energy (Hartree): 0.14329
Internal energy at 0 K (Hartree): -401.901146
Internal energy at 298.15 K (Hartree): -401.891222
Enthalpy at 298.15 K (Hartree): -401.890278
Free energy at 298.15 K (Hartree): -401.936197
Heat capacity at 298.15 K (cal/mol K): 36.045
Atomization energy at 0 K (kcal/mol): -1771.360643105
Atomization energy at 298.15 K (kcal/mol): -1781.1315857441
Atomization enthalpy at 298.15 K (kcal/mol): -1791.207497757
Atomization free energy at 298.15 K (kcal/mol): -1650.477936854