Molecule SMILES: CC#CC1CNC(=O)C1
Rotational constants A, B, C (GHz): 5.09599, 0.73382, 0.66807
Dipole moment mu (Debye): 3.9783
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1666.2983
Zero-point vibrational energy (Hartree): 0.147968
Internal energy at 0 K (Hartree): -401.976914
Internal energy at 298.15 K (Hartree): -401.967577
Enthalpy at 298.15 K (Hartree): -401.966633
Free energy at 298.15 K (Hartree): -402.013362
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1818.9057450171
Atomization energy at 298.15 K (kcal/mol): -1829.0450354391
Atomization enthalpy at 298.15 K (kcal/mol): -1839.120947452
Atomization free energy at 298.15 K (kcal/mol): -1698.899668839