Molecule SMILES: COC12CC1(OC2)C#C
Rotational constants A, B, C (GHz): 2.6769, 1.32717, 1.06383
Dipole moment mu (Debye): 2.5541
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1174.8283
Zero-point vibrational energy (Hartree): 0.132808
Internal energy at 0 K (Hartree): -421.728253
Internal energy at 298.15 K (Hartree): -421.719317
Enthalpy at 298.15 K (Hartree): -421.718373
Free energy at 298.15 K (Hartree): -421.762091
Heat capacity at 298.15 K (cal/mol K): 32.987
Atomization energy at 0 K (kcal/mol): -1675.1396680631
Atomization energy at 298.15 K (kcal/mol): -1684.64203685
Atomization enthalpy at 298.15 K (kcal/mol): -1694.124952858
Atomization free energy at 298.15 K (kcal/mol): -1560.233357528