Molecule SMILES: COC1C(C)C1(O)CO
Rotational constants A, B, C (GHz): 2.42359, 1.14628, 0.96531
Dipole moment mu (Debye): 2.8988
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1339.0821
Zero-point vibrational energy (Hartree): 0.179686
Internal energy at 0 K (Hartree): -461.329101
Internal energy at 298.15 K (Hartree): -461.318487
Enthalpy at 298.15 K (Hartree): -461.317542
Free energy at 298.15 K (Hartree): -461.364641
Heat capacity at 298.15 K (cal/mol K): 38.323
Atomization energy at 0 K (kcal/mol): -1914.8161031041
Atomization energy at 298.15 K (kcal/mol): -1926.8190952561
Atomization enthalpy at 298.15 K (kcal/mol): -1938.6733677751
Atomization free energy at 298.15 K (kcal/mol): -1773.9798656711