Molecule SMILES: COC1(CC(C)O)CC1
Rotational constants A, B, C (GHz): 2.34035, 1.12201, 0.90511
Dipole moment mu (Debye): 1.4812
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1423.5658
Zero-point vibrational energy (Hartree): 0.202705
Internal energy at 0 K (Hartree): -425.402872
Internal energy at 298.15 K (Hartree): -425.392107
Enthalpy at 298.15 K (Hartree): -425.391163
Free energy at 298.15 K (Hartree): -425.438808
Heat capacity at 298.15 K (cal/mol K): 39.716
Atomization energy at 0 K (kcal/mol): -2097.4413023921
Atomization energy at 298.15 K (kcal/mol): -2111.1272736821
Atomization enthalpy at 298.15 K (kcal/mol): -2124.16816572
Atomization free energy at 298.15 K (kcal/mol): -1943.7386204231