Molecule SMILES: CN1CC1(C=O)C#C
Rotational constants A, B, C (GHz): 3.09064, 1.77343, 1.3639
Dipole moment mu (Debye): 1.0252
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 928.0231
Zero-point vibrational energy (Hartree): 0.115595
Internal energy at 0 K (Hartree): -362.599828
Internal energy at 298.15 K (Hartree): -362.591497
Enthalpy at 298.15 K (Hartree): -362.590553
Free energy at 298.15 K (Hartree): -362.632218
Heat capacity at 298.15 K (cal/mol K): 30.313
Atomization energy at 0 K (kcal/mol): -1486.471557105
Atomization energy at 298.15 K (kcal/mol): -1494.57583584
Atomization enthalpy at 298.15 K (kcal/mol): -1502.873387347
Atomization free energy at 298.15 K (kcal/mol): -1386.417129582