Molecule SMILES: COC1CC2(OC12)C#C
Rotational constants A, B, C (GHz): 5.40634, 0.92283, 0.85623
Dipole moment mu (Debye): 2.7137
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1352.4664
Zero-point vibrational energy (Hartree): 0.132961
Internal energy at 0 K (Hartree): -421.735593
Internal energy at 298.15 K (Hartree): -421.726779
Enthalpy at 298.15 K (Hartree): -421.725835
Free energy at 298.15 K (Hartree): -421.769279
Heat capacity at 298.15 K (cal/mol K): 32.517
Atomization energy at 0 K (kcal/mol): -1679.7455841231
Atomization energy at 298.15 K (kcal/mol): -1689.324509008
Atomization enthalpy at 298.15 K (kcal/mol): -1698.807425016
Atomization free energy at 298.15 K (kcal/mol): -1564.7438922201