Molecule SMILES: OC1(C=CC2OC12)C#C
Rotational constants A, B, C (GHz): 2.96849, 1.44222, 1.35062
Dipole moment mu (Debye): 2.9372
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 993.5162
Zero-point vibrational energy (Hartree): 0.110568
Internal energy at 0 K (Hartree): -420.557991
Internal energy at 298.15 K (Hartree): -420.549972
Enthalpy at 298.15 K (Hartree): -420.549028
Free energy at 298.15 K (Hartree): -420.590295
Heat capacity at 298.15 K (cal/mol K): 30.804
Atomization energy at 0 K (kcal/mol): -1568.6413506191
Atomization energy at 298.15 K (kcal/mol): -1576.942039671
Atomization enthalpy at 298.15 K (kcal/mol): -1585.238963669
Atomization free energy at 298.15 K (kcal/mol): -1466.14340305