Molecule SMILES: OC1CCOC1C#C
Rotational constants A, B, C (GHz): 2.70259, 2.12541, 1.49251
Dipole moment mu (Debye): 1.2625
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 875.8988
Zero-point vibrational energy (Hartree): 0.129986
Internal energy at 0 K (Hartree): -383.702137
Internal energy at 298.15 K (Hartree): -383.694221
Enthalpy at 298.15 K (Hartree): -383.693277
Free energy at 298.15 K (Hartree): -383.735026
Heat capacity at 298.15 K (cal/mol K): 29.096
Atomization energy at 0 K (kcal/mol): -1562.599693967
Atomization energy at 298.15 K (kcal/mol): -1571.8529416811
Atomization enthalpy at 298.15 K (kcal/mol): -1580.743489193
Atomization free energy at 298.15 K (kcal/mol): -1456.224995796