Molecule SMILES: CC(C)OC1CC=CC1
Rotational constants A, B, C (GHz): 3.3935, 0.93094, 0.86749
Dipole moment mu (Debye): 1.0333
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1483.4735
Zero-point vibrational energy (Hartree): 0.204666
Internal energy at 0 K (Hartree): -388.30503
Internal energy at 298.15 K (Hartree): -388.295225
Enthalpy at 298.15 K (Hartree): -388.29428
Free energy at 298.15 K (Hartree): -388.340566
Heat capacity at 298.15 K (cal/mol K): 36.592
Atomization energy at 0 K (kcal/mol): -2172.720419577
Atomization energy at 298.15 K (kcal/mol): -2187.009427016
Atomization enthalpy at 298.15 K (kcal/mol): -2200.049691545
Atomization free energy at 298.15 K (kcal/mol): -2019.02275768