Molecule SMILES: CCC1=CC(C)COC1
Rotational constants A, B, C (GHz): 2.80879, 1.0716, 0.84255
Dipole moment mu (Debye): 1.2316
Isotropic polarizability alpha (Bohr^3): 89.43
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1474.9411
Zero-point vibrational energy (Hartree): 0.206008
Internal energy at 0 K (Hartree): -388.308495
Internal energy at 298.15 K (Hartree): -388.29886
Enthalpy at 298.15 K (Hartree): -388.297915
Free energy at 298.15 K (Hartree): -388.343099
Heat capacity at 298.15 K (cal/mol K): 36.276
Atomization energy at 0 K (kcal/mol): -2174.8947382621
Atomization energy at 298.15 K (kcal/mol): -2189.2904222311
Atomization enthalpy at 298.15 K (kcal/mol): -2202.33068676
Atomization free energy at 298.15 K (kcal/mol): -2020.6122379771