Molecule SMILES: COC1C(C)C1(C)CO
Rotational constants A, B, C (GHz): 2.26985, 1.11622, 0.94785
Dipole moment mu (Debye): 1.4362
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1402.1243
Zero-point vibrational energy (Hartree): 0.202528
Internal energy at 0 K (Hartree): -425.399097
Internal energy at 298.15 K (Hartree): -425.387823
Enthalpy at 298.15 K (Hartree): -425.386878
Free energy at 298.15 K (Hartree): -425.435374
Heat capacity at 298.15 K (cal/mol K): 40.311
Atomization energy at 0 K (kcal/mol): -2095.0724559171
Atomization energy at 298.15 K (kcal/mol): -2108.4390251261
Atomization enthalpy at 298.15 K (kcal/mol): -2121.479289655
Atomization free energy at 298.15 K (kcal/mol): -1941.5837545171