Molecule SMILES: COC1COC1CC#C
Rotational constants A, B, C (GHz): 3.52898, 0.93269, 0.78438
Dipole moment mu (Debye): 2.907
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1467.8966
Zero-point vibrational energy (Hartree): 0.156476
Internal energy at 0 K (Hartree): -422.956769
Internal energy at 298.15 K (Hartree): -422.946965
Enthalpy at 298.15 K (Hartree): -422.946021
Free energy at 298.15 K (Hartree): -422.992535
Heat capacity at 298.15 K (cal/mol K): 34.579
Atomization energy at 0 K (kcal/mol): -1818.1928947931
Atomization energy at 298.15 K (kcal/mol): -1828.927691256
Atomization enthalpy at 298.15 K (kcal/mol): -1839.596599274
Atomization free energy at 298.15 K (kcal/mol): -1691.125459838