Molecule SMILES: CC#CCN1CC(=O)C1
Rotational constants A, B, C (GHz): 5.08582, 0.67647, 0.61322
Dipole moment mu (Debye): 2.8482
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1784.043
Zero-point vibrational energy (Hartree): 0.144678
Internal energy at 0 K (Hartree): -401.90879
Internal energy at 298.15 K (Hartree): -401.89903
Enthalpy at 298.15 K (Hartree): -401.898086
Free energy at 298.15 K (Hartree): -401.945584
Heat capacity at 298.15 K (cal/mol K): 33.667
Atomization energy at 0 K (kcal/mol): -1776.157321901
Atomization energy at 298.15 K (kcal/mol): -1786.031176016
Atomization enthalpy at 298.15 K (kcal/mol): -1796.107088029
Atomization free energy at 298.15 K (kcal/mol): -1656.368363837