Molecule SMILES: OC1COC11CC1C#C
Rotational constants A, B, C (GHz): 2.63922, 1.29583, 1.10734
Dipole moment mu (Debye): 2.1913
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1149.9608
Zero-point vibrational energy (Hartree): 0.133104
Internal energy at 0 K (Hartree): -421.748204
Internal energy at 298.15 K (Hartree): -421.739134
Enthalpy at 298.15 K (Hartree): -421.73819
Free energy at 298.15 K (Hartree): -421.782323
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1687.659100122
Atomization energy at 298.15 K (kcal/mol): -1697.077382703
Atomization enthalpy at 298.15 K (kcal/mol): -1706.560298711
Atomization free energy at 298.15 K (kcal/mol): -1572.929119616