Molecule SMILES: CC1OCC2(OC12)C#C
Rotational constants A, B, C (GHz): 4.22543, 1.16554, 1.02867
Dipole moment mu (Debye): 2.0082
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1174.158
Zero-point vibrational energy (Hartree): 0.134203
Internal energy at 0 K (Hartree): -421.778171
Internal energy at 298.15 K (Hartree): -421.769832
Enthalpy at 298.15 K (Hartree): -421.768888
Free energy at 298.15 K (Hartree): -421.810899
Heat capacity at 298.15 K (cal/mol K): 31.725
Atomization energy at 0 K (kcal/mol): -1706.463662325
Atomization energy at 298.15 K (kcal/mol): -1716.3406539851
Atomization enthalpy at 298.15 K (kcal/mol): -1725.823569993
Atomization free energy at 298.15 K (kcal/mol): -1590.8608168