Molecule SMILES: OCC1(CCOC1)C#C
Rotational constants A, B, C (GHz): 2.35643, 1.38414, 1.1168
Dipole moment mu (Debye): 2.3969
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1163.2858
Zero-point vibrational energy (Hartree): 0.158907
Internal energy at 0 K (Hartree): -422.99048
Internal energy at 298.15 K (Hartree): -422.981437
Enthalpy at 298.15 K (Hartree): -422.980493
Free energy at 298.15 K (Hartree): -423.024369
Heat capacity at 298.15 K (cal/mol K): 34.016
Atomization energy at 0 K (kcal/mol): -1839.346850692
Atomization energy at 298.15 K (kcal/mol): -1850.559181504
Atomization enthalpy at 298.15 K (kcal/mol): -1861.228089522
Atomization free energy at 298.15 K (kcal/mol): -1711.1015813441