Molecule SMILES: CCC1C=CC2(C)OC12
Rotational constants A, B, C (GHz): 4.10065, 1.06821, 0.94249
Dipole moment mu (Debye): 1.6769
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1336.8474
Zero-point vibrational energy (Hartree): 0.181683
Internal energy at 0 K (Hartree): -387.091179
Internal energy at 298.15 K (Hartree): -387.082146
Enthalpy at 298.15 K (Hartree): -387.081202
Free energy at 298.15 K (Hartree): -387.12477
Heat capacity at 298.15 K (cal/mol K): 34.552
Atomization energy at 0 K (kcal/mol): -2038.8696123321
Atomization energy at 298.15 K (kcal/mol): -2051.8659512311
Atomization enthalpy at 298.15 K (kcal/mol): -2063.720851259
Atomization free energy at 298.15 K (kcal/mol): -1897.3224072021