Molecule SMILES: OC1(C#C)C2CCOC12
Rotational constants A, B, C (GHz): 3.88061, 1.18659, 1.16967
Dipole moment mu (Debye): 2.1273
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1108.2363
Zero-point vibrational energy (Hartree): 0.135089
Internal energy at 0 K (Hartree): -421.770076
Internal energy at 298.15 K (Hartree): -421.761897
Enthalpy at 298.15 K (Hartree): -421.760953
Free energy at 298.15 K (Hartree): -421.802588
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1701.3839769701
Atomization energy at 298.15 K (kcal/mol): -1711.36137007
Atomization enthalpy at 298.15 K (kcal/mol): -1720.844286078
Atomization free energy at 298.15 K (kcal/mol): -1585.6455895011