Molecule SMILES: COC(C)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.12327, 1.13309, 0.99163
Dipole moment mu (Debye): 1.0586
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1325.7663
Zero-point vibrational energy (Hartree): 0.205125
Internal energy at 0 K (Hartree): -388.235228
Internal energy at 298.15 K (Hartree): -388.225808
Enthalpy at 298.15 K (Hartree): -388.224864
Free energy at 298.15 K (Hartree): -388.269917
Heat capacity at 298.15 K (cal/mol K): 35.588
Atomization energy at 0 K (kcal/mol): -2128.9190363591
Atomization energy at 298.15 K (kcal/mol): -2143.449634763
Atomization enthalpy at 298.15 K (kcal/mol): -2156.490526801
Atomization free energy at 298.15 K (kcal/mol): -1974.689874339