Molecule SMILES: CC1CC=CC2OC2C1
Rotational constants A, B, C (GHz): 2.74323, 1.44437, 1.10455
Dipole moment mu (Debye): 2.0979
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1162.409
Zero-point vibrational energy (Hartree): 0.184087
Internal energy at 0 K (Hartree): -387.082204
Internal energy at 298.15 K (Hartree): -387.074039
Enthalpy at 298.15 K (Hartree): -387.073094
Free energy at 298.15 K (Hartree): -387.114546
Heat capacity at 298.15 K (cal/mol K): 32.695
Atomization energy at 0 K (kcal/mol): -2033.2377190571
Atomization energy at 298.15 K (kcal/mol): -2046.7787357681
Atomization enthalpy at 298.15 K (kcal/mol): -2058.633008287
Atomization free energy at 298.15 K (kcal/mol): -1890.9067551861