Molecule SMILES: CC(C)CC1=CCOC1
Rotational constants A, B, C (GHz): 3.71992, 0.83638, 0.78382
Dipole moment mu (Debye): 1.9023
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1585.8676
Zero-point vibrational energy (Hartree): 0.204932
Internal energy at 0 K (Hartree): -388.302679
Internal energy at 298.15 K (Hartree): -388.292684
Enthalpy at 298.15 K (Hartree): -388.29174
Free energy at 298.15 K (Hartree): -388.338412
Heat capacity at 298.15 K (cal/mol K): 36.503
Atomization energy at 0 K (kcal/mol): -2171.2451459181
Atomization energy at 298.15 K (kcal/mol): -2185.4149266471
Atomization enthalpy at 298.15 K (kcal/mol): -2198.455818685
Atomization free energy at 298.15 K (kcal/mol): -2017.6711032941