Molecule SMILES: C#CC1=CCCC(=O)N1
Rotational constants A, B, C (GHz): 3.06271, 1.24607, 0.90893
Dipole moment mu (Debye): 2.9461
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1228.1176
Zero-point vibrational energy (Hartree): 0.124787
Internal energy at 0 K (Hartree): -400.772194
Internal energy at 298.15 K (Hartree): -400.764066
Enthalpy at 298.15 K (Hartree): -400.763122
Free energy at 298.15 K (Hartree): -400.804952
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1690.7847224511
Atomization energy at 298.15 K (kcal/mol): -1699.9055657661
Atomization enthalpy at 298.15 K (kcal/mol): -1708.795485769
Atomization free energy at 298.15 K (kcal/mol): -1581.8340998351