Molecule SMILES: CC#CC1CNC(=O)N1
Rotational constants A, B, C (GHz): 3.268, 0.91522, 0.83806
Dipole moment mu (Debye): 4.1262
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1434.2209
Zero-point vibrational energy (Hartree): 0.137166
Internal energy at 0 K (Hartree): -418.033119
Internal energy at 298.15 K (Hartree): -418.024063
Enthalpy at 298.15 K (Hartree): -418.023119
Free energy at 298.15 K (Hartree): -418.069114
Heat capacity at 298.15 K (cal/mol K): 31.943
Atomization energy at 0 K (kcal/mol): -1705.5707170181
Atomization energy at 298.15 K (kcal/mol): -1714.9971572161
Atomization enthalpy at 298.15 K (kcal/mol): -1724.4800732241
Atomization free energy at 298.15 K (kcal/mol): -1591.6577532301