Molecule SMILES: CC1CC=CC2(C)OC12
Rotational constants A, B, C (GHz): 2.68374, 1.51549, 1.10632
Dipole moment mu (Debye): 1.6892
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1175.419
Zero-point vibrational energy (Hartree): 0.182465
Internal energy at 0 K (Hartree): -387.101501
Internal energy at 298.15 K (Hartree): -387.092809
Enthalpy at 298.15 K (Hartree): -387.091865
Free energy at 298.15 K (Hartree): -387.13427
Heat capacity at 298.15 K (cal/mol K): 34.19
Atomization energy at 0 K (kcal/mol): -2045.34676023
Atomization energy at 298.15 K (kcal/mol): -2058.5570796981
Atomization enthalpy at 298.15 K (kcal/mol): -2070.411979726
Atomization free energy at 298.15 K (kcal/mol): -1903.2837427021