Molecule SMILES: C#CCCC(=O)N1CC1
Rotational constants A, B, C (GHz): 4.58622, 0.73755, 0.65407
Dipole moment mu (Debye): 3.0105
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1673.3549
Zero-point vibrational energy (Hartree): 0.145186
Internal energy at 0 K (Hartree): -401.915063
Internal energy at 298.15 K (Hartree): -401.905359
Enthalpy at 298.15 K (Hartree): -401.904415
Free energy at 298.15 K (Hartree): -401.951695
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1780.093685858
Atomization energy at 298.15 K (kcal/mol): -1790.002680477
Atomization enthalpy at 298.15 K (kcal/mol): -1800.07859249
Atomization free energy at 298.15 K (kcal/mol): -1660.2030713361