Molecule SMILES: O=CC1C2OCC12C#C
Rotational constants A, B, C (GHz): 2.42815, 1.35503, 1.00352
Dipole moment mu (Debye): 2.959
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1162.5361
Zero-point vibrational energy (Hartree): 0.110181
Internal energy at 0 K (Hartree): -420.549045
Internal energy at 298.15 K (Hartree): -420.540832
Enthalpy at 298.15 K (Hartree): -420.539888
Free energy at 298.15 K (Hartree): -420.582151
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1563.027655105
Atomization energy at 298.15 K (kcal/mol): -1571.206607411
Atomization enthalpy at 298.15 K (kcal/mol): -1579.503531409
Atomization free energy at 298.15 K (kcal/mol): -1461.032969754