Molecule SMILES: COC1(C)COC1CO
Rotational constants A, B, C (GHz): 2.62842, 1.13698, 0.99899
Dipole moment mu (Debye): 3.5268
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1305.1139
Zero-point vibrational energy (Hartree): 0.180241
Internal energy at 0 K (Hartree): -461.327942
Internal energy at 298.15 K (Hartree): -461.31785
Enthalpy at 298.15 K (Hartree): -461.316906
Free energy at 298.15 K (Hartree): -461.363102
Heat capacity at 298.15 K (cal/mol K): 36.652
Atomization energy at 0 K (kcal/mol): -1914.0888201731
Atomization energy at 298.15 K (kcal/mol): -1926.4193720231
Atomization enthalpy at 298.15 K (kcal/mol): -1938.2742720511
Atomization free energy at 298.15 K (kcal/mol): -1773.0141293201