Molecule SMILES: OC12CC1OCC2C#C
Rotational constants A, B, C (GHz): 2.46642, 1.57355, 1.17827
Dipole moment mu (Debye): 1.7918
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1066.6603
Zero-point vibrational energy (Hartree): 0.134907
Internal energy at 0 K (Hartree): -421.76876
Internal energy at 298.15 K (Hartree): -421.760536
Enthalpy at 298.15 K (Hartree): -421.759592
Free energy at 298.15 K (Hartree): -421.801282
Heat capacity at 298.15 K (cal/mol K): 32.149
Atomization energy at 0 K (kcal/mol): -1700.558175126
Atomization energy at 298.15 K (kcal/mol): -1710.507330321
Atomization enthalpy at 298.15 K (kcal/mol): -1719.990246329
Atomization free energy at 298.15 K (kcal/mol): -1584.8260627471