Molecule SMILES: COCC1(COC1)C#C
Rotational constants A, B, C (GHz): 2.1117, 1.29648, 0.93985
Dipole moment mu (Debye): 1.8381
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1311.7783
Zero-point vibrational energy (Hartree): 0.156589
Internal energy at 0 K (Hartree): -422.950918
Internal energy at 298.15 K (Hartree): -422.941156
Enthalpy at 298.15 K (Hartree): -422.940212
Free energy at 298.15 K (Hartree): -422.98611
Heat capacity at 298.15 K (cal/mol K): 34.716
Atomization energy at 0 K (kcal/mol): -1814.5213396341
Atomization energy at 298.15 K (kcal/mol): -1825.2824914751
Atomization enthalpy at 298.15 K (kcal/mol): -1835.951399493
Atomization free energy at 298.15 K (kcal/mol): -1687.093714513