Molecule SMILES: CN1CC(N)(C#C)C1=O
Rotational constants A, B, C (GHz): 2.54276, 1.22073, 1.19462
Dipole moment mu (Debye): 2.6151
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1166.3719
Zero-point vibrational energy (Hartree): 0.134231
Internal energy at 0 K (Hartree): -417.982174
Internal energy at 298.15 K (Hartree): -417.972431
Enthalpy at 298.15 K (Hartree): -417.971487
Free energy at 298.15 K (Hartree): -418.016779
Heat capacity at 298.15 K (cal/mol K): 34.671
Atomization energy at 0 K (kcal/mol): -1673.602271013
Atomization energy at 298.15 K (kcal/mol): -1682.597612528
Atomization enthalpy at 298.15 K (kcal/mol): -1692.080528536
Atomization free energy at 298.15 K (kcal/mol): -1558.817069715