Molecule SMILES: C1C2CC3OCOCC123
Rotational constants A, B, C (GHz): 2.99383, 1.73366, 1.27478
Dipole moment mu (Debye): 1.7099
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.3455
Electronic spatial extent r2 (Bohr^2): 1007.1013
Zero-point vibrational energy (Hartree): 0.161803
Internal energy at 0 K (Hartree): -422.994897
Internal energy at 298.15 K (Hartree): -422.98787
Enthalpy at 298.15 K (Hartree): -422.986926
Free energy at 298.15 K (Hartree): -423.026132
Heat capacity at 298.15 K (cal/mol K): 28.685
Atomization energy at 0 K (kcal/mol): -1842.1185579451
Atomization energy at 298.15 K (kcal/mol): -1854.595946901
Atomization enthalpy at 298.15 K (kcal/mol): -1865.264854919
Atomization free energy at 298.15 K (kcal/mol): -1712.207879711