Molecule SMILES: O=CC1(OC2CC12)C#C
Rotational constants A, B, C (GHz): 2.40153, 1.71805, 1.22565
Dipole moment mu (Debye): 3.5038
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1018.0841
Zero-point vibrational energy (Hartree): 0.109286
Internal energy at 0 K (Hartree): -420.540866
Internal energy at 298.15 K (Hartree): -420.532667
Enthalpy at 298.15 K (Hartree): -420.531723
Free energy at 298.15 K (Hartree): -420.573725
Heat capacity at 298.15 K (cal/mol K): 30.582
Atomization energy at 0 K (kcal/mol): -1557.8952589941
Atomization energy at 298.15 K (kcal/mol): -1566.082996426
Atomization enthalpy at 298.15 K (kcal/mol): -1574.379920424
Atomization free energy at 298.15 K (kcal/mol): -1455.74557892