Molecule SMILES: C#CC1OC1C1COC1
Rotational constants A, B, C (GHz): 3.32569, 1.0086, 0.86829
Dipole moment mu (Debye): 1.7204
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1326.1692
Zero-point vibrational energy (Hartree): 0.134217
Internal energy at 0 K (Hartree): -421.737781
Internal energy at 298.15 K (Hartree): -421.729087
Enthalpy at 298.15 K (Hartree): -421.728143
Free energy at 298.15 K (Hartree): -421.772671
Heat capacity at 298.15 K (cal/mol K): 31.082
Atomization energy at 0 K (kcal/mol): -1681.1185738151
Atomization energy at 298.15 K (kcal/mol): -1690.77279978
Atomization enthalpy at 298.15 K (kcal/mol): -1700.255715788
Atomization free energy at 298.15 K (kcal/mol): -1566.872402748