Molecule SMILES: C#CCC(=O)N1CC1
Rotational constants A, B, C (GHz): 3.19861, 1.64506, 1.26505
Dipole moment mu (Debye): 2.9568
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 968.2591
Zero-point vibrational energy (Hartree): 0.117079
Internal energy at 0 K (Hartree): -362.622453
Internal energy at 298.15 K (Hartree): -362.614242
Enthalpy at 298.15 K (Hartree): -362.613298
Free energy at 298.15 K (Hartree): -362.655804
Heat capacity at 298.15 K (cal/mol K): 29.044
Atomization energy at 0 K (kcal/mol): -1500.6689482301
Atomization energy at 298.15 K (kcal/mol): -1508.848528045
Atomization enthalpy at 298.15 K (kcal/mol): -1517.146079552
Atomization free energy at 298.15 K (kcal/mol): -1401.2175568561