Molecule SMILES: CC(C#C)N1CC(=O)C1
Rotational constants A, B, C (GHz): 2.85931, 1.12487, 0.96029
Dipole moment mu (Debye): 2.6537
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1267.7872
Zero-point vibrational energy (Hartree): 0.144654
Internal energy at 0 K (Hartree): -401.90233
Internal energy at 298.15 K (Hartree): -401.893086
Enthalpy at 298.15 K (Hartree): -401.892142
Free energy at 298.15 K (Hartree): -401.936566
Heat capacity at 298.15 K (cal/mol K): 34.158
Atomization energy at 0 K (kcal/mol): -1772.103613761
Atomization energy at 298.15 K (kcal/mol): -1782.30126252
Atomization enthalpy at 298.15 K (kcal/mol): -1792.377174533
Atomization free energy at 298.15 K (kcal/mol): -1650.7094876751