Molecule SMILES: CC1OC11C2OC1C2C
Rotational constants A, B, C (GHz): 2.96164, 1.38378, 1.12995
Dipole moment mu (Debye): 0.3609
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1150.07
Zero-point vibrational energy (Hartree): 0.157191
Internal energy at 0 K (Hartree): -422.934036
Internal energy at 298.15 K (Hartree): -422.925537
Enthalpy at 298.15 K (Hartree): -422.924593
Free energy at 298.15 K (Hartree): -422.966848
Heat capacity at 298.15 K (cal/mol K): 32.644
Atomization energy at 0 K (kcal/mol): -1803.927732696
Atomization energy at 298.15 K (kcal/mol): -1815.4814284041
Atomization enthalpy at 298.15 K (kcal/mol): -1826.150336422
Atomization free energy at 298.15 K (kcal/mol): -1675.0066361551