Molecule SMILES: C#CCN1CC(C1)C=O
Rotational constants A, B, C (GHz): 4.63222, 0.77112, 0.70981
Dipole moment mu (Debye): 2.8501
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1557.7587
Zero-point vibrational energy (Hartree): 0.145287
Internal energy at 0 K (Hartree): -401.888389
Internal energy at 298.15 K (Hartree): -401.879156
Enthalpy at 298.15 K (Hartree): -401.878211
Free energy at 298.15 K (Hartree): -401.923319
Heat capacity at 298.15 K (cal/mol K): 33.037
Atomization energy at 0 K (kcal/mol): -1763.355510792
Atomization energy at 298.15 K (kcal/mol): -1773.5600621501
Atomization enthalpy at 298.15 K (kcal/mol): -1783.635346654
Atomization free energy at 298.15 K (kcal/mol): -1642.3968759521