Molecule SMILES: CC1=CCC2(C)COC12
Rotational constants A, B, C (GHz): 2.65498, 1.51466, 1.21321
Dipole moment mu (Debye): 1.6401
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1135.3235
Zero-point vibrational energy (Hartree): 0.182647
Internal energy at 0 K (Hartree): -387.097334
Internal energy at 298.15 K (Hartree): -387.088675
Enthalpy at 298.15 K (Hartree): -387.08773
Free energy at 298.15 K (Hartree): -387.130292
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -2042.7319302271
Atomization energy at 298.15 K (kcal/mol): -2055.9629574921
Atomization enthalpy at 298.15 K (kcal/mol): -2067.817230011
Atomization free energy at 298.15 K (kcal/mol): -1900.7875119001