Molecule SMILES: C1COCOCCC#C1
Rotational constants A, B, C (GHz): 2.33574, 1.72161, 1.0811
Dipole moment mu (Debye): 0.7407
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1125.4273
Zero-point vibrational energy (Hartree): 0.160664
Internal energy at 0 K (Hartree): -422.985561
Internal energy at 298.15 K (Hartree): -422.977238
Enthalpy at 298.15 K (Hartree): -422.976294
Free energy at 298.15 K (Hartree): -423.018245
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1836.2601339211
Atomization energy at 298.15 K (kcal/mol): -1847.9242712131
Atomization enthalpy at 298.15 K (kcal/mol): -1858.593179231
Atomization free energy at 298.15 K (kcal/mol): -1707.2587162281