Molecule SMILES: CC1(C)CC=C2COC12
Rotational constants A, B, C (GHz): 2.63126, 1.57157, 1.28352
Dipole moment mu (Debye): 1.3936
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1090.6361
Zero-point vibrational energy (Hartree): 0.182308
Internal energy at 0 K (Hartree): -387.063328
Internal energy at 298.15 K (Hartree): -387.054823
Enthalpy at 298.15 K (Hartree): -387.053879
Free energy at 298.15 K (Hartree): -387.095773
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -2021.3928591731
Atomization energy at 298.15 K (kcal/mol): -2034.7205228241
Atomization enthalpy at 298.15 K (kcal/mol): -2046.575422852
Atomization free energy at 298.15 K (kcal/mol): -1879.1265287291