Molecule SMILES: COC(=O)C#CC1CN1
Rotational constants A, B, C (GHz): 6.16375, 0.60468, 0.57522
Dipole moment mu (Debye): 1.5285
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1900.9836
Zero-point vibrational energy (Hartree): 0.123186
Internal energy at 0 K (Hartree): -437.851771
Internal energy at 298.15 K (Hartree): -437.842298
Enthalpy at 298.15 K (Hartree): -437.841354
Free energy at 298.15 K (Hartree): -437.888013
Heat capacity at 298.15 K (cal/mol K): 31.818
Atomization energy at 0 K (kcal/mol): -1604.0441533811
Atomization energy at 298.15 K (kcal/mol): -1612.3203695821
Atomization enthalpy at 298.15 K (kcal/mol): -1621.2102895851
Atomization free energy at 298.15 K (kcal/mol): -1497.023748449