Molecule SMILES: OC1(CCOC1)C#C
Rotational constants A, B, C (GHz): 3.97697, 1.54013, 1.4915
Dipole moment mu (Debye): 1.5176
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 904.9551
Zero-point vibrational energy (Hartree): 0.12928
Internal energy at 0 K (Hartree): -383.701937
Internal energy at 298.15 K (Hartree): -383.693868
Enthalpy at 298.15 K (Hartree): -383.692924
Free energy at 298.15 K (Hartree): -383.734548
Heat capacity at 298.15 K (cal/mol K): 29.761
Atomization energy at 0 K (kcal/mol): -1562.474192167
Atomization energy at 298.15 K (kcal/mol): -1571.6314310041
Atomization enthalpy at 298.15 K (kcal/mol): -1580.521978516
Atomization free energy at 298.15 K (kcal/mol): -1455.9250464941