Molecule SMILES: CN1CC(C#C)C(=O)C1
Rotational constants A, B, C (GHz): 2.01064, 1.68651, 1.18372
Dipole moment mu (Debye): 2.1916
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1107.8762
Zero-point vibrational energy (Hartree): 0.146246
Internal energy at 0 K (Hartree): -401.921236
Internal energy at 298.15 K (Hartree): -401.912287
Enthalpy at 298.15 K (Hartree): -401.911343
Free energy at 298.15 K (Hartree): -401.955307
Heat capacity at 298.15 K (cal/mol K): 33.258
Atomization energy at 0 K (kcal/mol): -1783.9672989151
Atomization energy at 298.15 K (kcal/mol): -1794.3500628291
Atomization enthalpy at 298.15 K (kcal/mol): -1804.425974842
Atomization free energy at 298.15 K (kcal/mol): -1662.469633844