Molecule SMILES: COCC12CC1C=CC2
Rotational constants A, B, C (GHz): 4.05186, 0.98825, 0.89094
Dipole moment mu (Debye): 0.9639
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1382.6268
Zero-point vibrational energy (Hartree): 0.182723
Internal energy at 0 K (Hartree): -387.076834
Internal energy at 298.15 K (Hartree): -387.068072
Enthalpy at 298.15 K (Hartree): -387.067128
Free energy at 298.15 K (Hartree): -387.11061
Heat capacity at 298.15 K (cal/mol K): 33.261
Atomization energy at 0 K (kcal/mol): -2029.8679957271
Atomization energy at 298.15 K (kcal/mol): -2043.034389565
Atomization enthalpy at 298.15 K (kcal/mol): -2054.889289593
Atomization free energy at 298.15 K (kcal/mol): -1888.436879762