Molecule SMILES: C#CCN1C=CCC1=O
Rotational constants A, B, C (GHz): 3.04797, 1.23098, 0.95305
Dipole moment mu (Debye): 2.9673
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1211.7332
Zero-point vibrational energy (Hartree): 0.123457
Internal energy at 0 K (Hartree): -400.75474
Internal energy at 298.15 K (Hartree): -400.746321
Enthalpy at 298.15 K (Hartree): -400.745377
Free energy at 298.15 K (Hartree): -400.788615
Heat capacity at 298.15 K (cal/mol K): 30.988
Atomization energy at 0 K (kcal/mol): -1679.8321803651
Atomization energy at 298.15 K (kcal/mol): -1688.7704185611
Atomization enthalpy at 298.15 K (kcal/mol): -1697.660338564
Atomization free energy at 298.15 K (kcal/mol): -1571.582485302