Molecule SMILES: O=C1CC2(CC2O1)C#C
Rotational constants A, B, C (GHz): 3.8181, 1.21385, 1.04728
Dipole moment mu (Debye): 3.5977
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1114.4846
Zero-point vibrational energy (Hartree): 0.111842
Internal energy at 0 K (Hartree): -420.622195
Internal energy at 298.15 K (Hartree): -420.614591
Enthalpy at 298.15 K (Hartree): -420.613647
Free energy at 298.15 K (Hartree): -420.654344
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1608.929938455
Atomization energy at 298.15 K (kcal/mol): -1617.4910437421
Atomization enthalpy at 298.15 K (kcal/mol): -1625.78796774
Atomization free energy at 298.15 K (kcal/mol): -1506.334726991