Molecule SMILES: COC1C2OC1C21CC1
Rotational constants A, B, C (GHz): 4.14727, 1.08306, 0.99032
Dipole moment mu (Debye): 2.6238
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1261.2417
Zero-point vibrational energy (Hartree): 0.157534
Internal energy at 0 K (Hartree): -422.912016
Internal energy at 298.15 K (Hartree): -422.903619
Enthalpy at 298.15 K (Hartree): -422.902675
Free energy at 298.15 K (Hartree): -422.945207
Heat capacity at 298.15 K (cal/mol K): 31.881
Atomization energy at 0 K (kcal/mol): -1790.1099845161
Atomization energy at 298.15 K (kcal/mol): -1801.727686142
Atomization enthalpy at 298.15 K (kcal/mol): -1812.39659416
Atomization free energy at 298.15 K (kcal/mol): -1661.426713886