Molecule SMILES: COC(=O)C#CCC#N
Rotational constants A, B, C (GHz): 6.0434, 0.58323, 0.53544
Dipole moment mu (Debye): 5.0546
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1936.4978
Zero-point vibrational energy (Hartree): 0.09869
Internal energy at 0 K (Hartree): -436.689763
Internal energy at 298.15 K (Hartree): -436.680073
Enthalpy at 298.15 K (Hartree): -436.679129
Free energy at 298.15 K (Hartree): -436.72722
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1502.7252952231
Atomization energy at 298.15 K (kcal/mol): -1509.088236483
Atomization enthalpy at 298.15 K (kcal/mol): -1516.792164476
Atomization free energy at 298.15 K (kcal/mol): -1409.838275498