Molecule SMILES: C#CCC1=CNC(=O)C1
Rotational constants A, B, C (GHz): 3.89361, 0.93986, 0.81778
Dipole moment mu (Debye): 3.2632
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1363.79
Zero-point vibrational energy (Hartree): 0.123405
Internal energy at 0 K (Hartree): -400.762332
Internal energy at 298.15 K (Hartree): -400.753758
Enthalpy at 298.15 K (Hartree): -400.752814
Free energy at 298.15 K (Hartree): -400.796165
Heat capacity at 298.15 K (cal/mol K): 31.75
Atomization energy at 0 K (kcal/mol): -1684.5962286931
Atomization energy at 298.15 K (kcal/mol): -1693.4372029941
Atomization enthalpy at 298.15 K (kcal/mol): -1702.327122997
Atomization free energy at 298.15 K (kcal/mol): -1576.3201782521