Molecule SMILES: CC#CC1CNCC1=O
Rotational constants A, B, C (GHz): 3.24058, 0.94379, 0.77107
Dipole moment mu (Debye): 2.0698
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1494.0902
Zero-point vibrational energy (Hartree): 0.147233
Internal energy at 0 K (Hartree): -401.941094
Internal energy at 298.15 K (Hartree): -401.931735
Enthalpy at 298.15 K (Hartree): -401.930791
Free energy at 298.15 K (Hartree): -401.977104
Heat capacity at 298.15 K (cal/mol K): 32.914
Atomization energy at 0 K (kcal/mol): -1796.4283726371
Atomization energy at 298.15 K (kcal/mol): -1806.5538578611
Atomization enthalpy at 298.15 K (kcal/mol): -1816.629769874
Atomization free energy at 298.15 K (kcal/mol): -1676.1474475171