Molecule SMILES: COC1COC1C(C)O
Rotational constants A, B, C (GHz): 2.6754, 1.15112, 0.98916
Dipole moment mu (Debye): 2.4203
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1319.987
Zero-point vibrational energy (Hartree): 0.180604
Internal energy at 0 K (Hartree): -461.328194
Internal energy at 298.15 K (Hartree): -461.318238
Enthalpy at 298.15 K (Hartree): -461.317294
Free energy at 298.15 K (Hartree): -461.363428
Heat capacity at 298.15 K (cal/mol K): 36.012
Atomization energy at 0 K (kcal/mol): -1914.2469524411
Atomization energy at 298.15 K (kcal/mol): -1926.662845515
Atomization enthalpy at 298.15 K (kcal/mol): -1938.517745543
Atomization free energy at 298.15 K (kcal/mol): -1773.218697254