Molecule SMILES: C#CC(=O)N1CC1
Rotational constants A, B, C (GHz): 5.08691, 2.1923, 1.60544
Dipole moment mu (Debye): 3.3752
Isotropic polarizability alpha (Bohr^3): 58.9
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 732.3158
Zero-point vibrational energy (Hartree): 0.088877
Internal energy at 0 K (Hartree): -323.330261
Internal energy at 298.15 K (Hartree): -323.32343
Enthalpy at 298.15 K (Hartree): -323.322486
Free energy at 298.15 K (Hartree): -323.361262
Heat capacity at 298.15 K (cal/mol K): 23.909
Atomization energy at 0 K (kcal/mol): -1221.506509364
Atomization energy at 298.15 K (kcal/mol): -1227.885765858
Atomization enthalpy at 298.15 K (kcal/mol): -1234.404956859
Atomization free energy at 298.15 K (kcal/mol): -1143.078552017