Molecule SMILES: CC1C=CC2(C)OCC12
Rotational constants A, B, C (GHz): 2.79644, 1.49493, 1.23481
Dipole moment mu (Debye): 1.879
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1118.8223
Zero-point vibrational energy (Hartree): 0.182736
Internal energy at 0 K (Hartree): -387.093223
Internal energy at 298.15 K (Hartree): -387.084674
Enthalpy at 298.15 K (Hartree): -387.08373
Free energy at 298.15 K (Hartree): -387.125946
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -2040.1522407281
Atomization energy at 298.15 K (kcal/mol): -2053.4522939831
Atomization enthalpy at 298.15 K (kcal/mol): -2065.307194011
Atomization free energy at 298.15 K (kcal/mol): -1898.0603577861