Molecule SMILES: C#CC1=C(CCC1=O)N
Rotational constants A, B, C (GHz): 2.10818, 1.76358, 0.97178
Dipole moment mu (Debye): 6.2565
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1159.8479
Zero-point vibrational energy (Hartree): 0.12342
Internal energy at 0 K (Hartree): -400.776476
Internal energy at 298.15 K (Hartree): -400.767347
Enthalpy at 298.15 K (Hartree): -400.766403
Free energy at 298.15 K (Hartree): -400.810789
Heat capacity at 298.15 K (cal/mol K): 33.047
Atomization energy at 0 K (kcal/mol): -1693.471715989
Atomization energy at 298.15 K (kcal/mol): -1701.964422795
Atomization enthalpy at 298.15 K (kcal/mol): -1710.854342798
Atomization free energy at 298.15 K (kcal/mol): -1585.496869868