Molecule SMILES: CC1C2OCC12CC#C
Rotational constants A, B, C (GHz): 2.83518, 1.15544, 1.01924
Dipole moment mu (Debye): 1.3092
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1247.6328
Zero-point vibrational energy (Hartree): 0.157272
Internal energy at 0 K (Hartree): -385.811608
Internal energy at 298.15 K (Hartree): -385.802533
Enthalpy at 298.15 K (Hartree): -385.801589
Free energy at 298.15 K (Hartree): -385.84574
Heat capacity at 298.15 K (cal/mol K): 34.009
Atomization energy at 0 K (kcal/mol): -1863.778913607
Atomization energy at 298.15 K (kcal/mol): -1874.97179164
Atomization enthalpy at 298.15 K (kcal/mol): -1885.640699658
Atomization free energy at 298.15 K (kcal/mol): -1735.942152618