Molecule SMILES: C#CC12CC3OC3C1O2
Rotational constants A, B, C (GHz): 4.42097, 1.298, 1.15807
Dipole moment mu (Debye): 3.1209
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1034.9961
Zero-point vibrational energy (Hartree): 0.111573
Internal energy at 0 K (Hartree): -420.550685
Internal energy at 298.15 K (Hartree): -420.543513
Enthalpy at 298.15 K (Hartree): -420.542568
Free energy at 298.15 K (Hartree): -420.582114
Heat capacity at 298.15 K (cal/mol K): 28.394
Atomization energy at 0 K (kcal/mol): -1564.0567698651
Atomization energy at 298.15 K (kcal/mol): -1572.8889590401
Atomization enthalpy at 298.15 K (kcal/mol): -1581.1852555291
Atomization free energy at 298.15 K (kcal/mol): -1461.009751921