Molecule SMILES: C#CC1=CCC(=O)N1
Rotational constants A, B, C (GHz): 5.86943, 1.36449, 1.11471
Dipole moment mu (Debye): 3.1285
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 986.3347
Zero-point vibrational energy (Hartree): 0.095062
Internal energy at 0 K (Hartree): -361.479296
Internal energy at 298.15 K (Hartree): -361.472146
Enthalpy at 298.15 K (Hartree): -361.471202
Free energy at 298.15 K (Hartree): -361.510638
Heat capacity at 298.15 K (cal/mol K): 26.809
Atomization energy at 0 K (kcal/mol): -1411.179262231
Atomization energy at 298.15 K (kcal/mol): -1418.2475236071
Atomization enthalpy at 298.15 K (kcal/mol): -1425.359083104
Atomization free energy at 298.15 K (kcal/mol): -1323.838167048