Molecule SMILES: CCC#CC1NCC1=O
Rotational constants A, B, C (GHz): 3.96009, 0.69497, 0.62817
Dipole moment mu (Debye): 2.3004
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1814.0694
Zero-point vibrational energy (Hartree): 0.145886
Internal energy at 0 K (Hartree): -401.91259
Internal energy at 298.15 K (Hartree): -401.902961
Enthalpy at 298.15 K (Hartree): -401.902017
Free energy at 298.15 K (Hartree): -401.949082
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -1778.5418561011
Atomization energy at 298.15 K (kcal/mol): -1788.4979138951
Atomization enthalpy at 298.15 K (kcal/mol): -1798.573825908
Atomization free energy at 298.15 K (kcal/mol): -1658.563390319