Molecule SMILES: CC1=CC2(C)OCC2C1
Rotational constants A, B, C (GHz): 2.79768, 1.3745, 1.17022
Dipole moment mu (Debye): 2.0613
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1174.6838
Zero-point vibrational energy (Hartree): 0.182371
Internal energy at 0 K (Hartree): -387.101869
Internal energy at 298.15 K (Hartree): -387.093172
Enthalpy at 298.15 K (Hartree): -387.092228
Free energy at 298.15 K (Hartree): -387.134846
Heat capacity at 298.15 K (cal/mol K): 33.752
Atomization energy at 0 K (kcal/mol): -2045.5776835421
Atomization energy at 298.15 K (kcal/mol): -2058.7848654651
Atomization enthalpy at 298.15 K (kcal/mol): -2070.639765493
Atomization free energy at 298.15 K (kcal/mol): -1903.645187886