Molecule SMILES: CN1CC1C(C=O)C#C
Rotational constants A, B, C (GHz): 2.11998, 1.37134, 0.90767
Dipole moment mu (Debye): 2.1615
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1282.5878
Zero-point vibrational energy (Hartree): 0.144028
Internal energy at 0 K (Hartree): -401.880119
Internal energy at 298.15 K (Hartree): -401.870298
Enthalpy at 298.15 K (Hartree): -401.869354
Free energy at 298.15 K (Hartree): -401.915589
Heat capacity at 298.15 K (cal/mol K): 34.897
Atomization energy at 0 K (kcal/mol): -1758.166011362
Atomization energy at 298.15 K (kcal/mol): -1768.0015874281
Atomization enthalpy at 298.15 K (kcal/mol): -1778.077499441
Atomization free energy at 298.15 K (kcal/mol): -1637.546231382