Molecule SMILES: CC1OC1(C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.62589, 1.27419, 1.13843
Dipole moment mu (Debye): 2.6394
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1218.6086
Zero-point vibrational energy (Hartree): 0.178657
Internal energy at 0 K (Hartree): -424.199586
Internal energy at 298.15 K (Hartree): -424.189417
Enthalpy at 298.15 K (Hartree): -424.188472
Free energy at 298.15 K (Hartree): -424.234605
Heat capacity at 298.15 K (cal/mol K): 37.413
Atomization energy at 0 K (kcal/mol): -1970.2201277321
Atomization energy at 298.15 K (kcal/mol): -1982.5029888981
Atomization enthalpy at 298.15 K (kcal/mol): -1994.357261417
Atomization free energy at 298.15 K (kcal/mol): -1829.3129817821