Molecule SMILES: C#CC1CN(C1)C=O
Rotational constants A, B, C (GHz): 6.26722, 1.07633, 1.01829
Dipole moment mu (Debye): 3.7525
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1126.6317
Zero-point vibrational energy (Hartree): 0.11803
Internal energy at 0 K (Hartree): -362.633822
Internal energy at 298.15 K (Hartree): -362.625811
Enthalpy at 298.15 K (Hartree): -362.624867
Free energy at 298.15 K (Hartree): -362.667396
Heat capacity at 298.15 K (cal/mol K): 27.979
Atomization energy at 0 K (kcal/mol): -1507.803098051
Atomization energy at 298.15 K (kcal/mol): -1516.108179666
Atomization enthalpy at 298.15 K (kcal/mol): -1524.405731173
Atomization free energy at 298.15 K (kcal/mol): -1408.491641184