Molecule SMILES: COC1C2OC2C11CC1
Rotational constants A, B, C (GHz): 2.43244, 1.55466, 1.13401
Dipole moment mu (Debye): 2.2456
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1138.0515
Zero-point vibrational energy (Hartree): 0.157605
Internal energy at 0 K (Hartree): -422.950761
Internal energy at 298.15 K (Hartree): -422.942193
Enthalpy at 298.15 K (Hartree): -422.941249
Free energy at 298.15 K (Hartree): -422.984229
Heat capacity at 298.15 K (cal/mol K): 32.094
Atomization energy at 0 K (kcal/mol): -1814.4228207211
Atomization energy at 298.15 K (kcal/mol): -1825.933218308
Atomization enthalpy at 298.15 K (kcal/mol): -1836.602126326
Atomization free energy at 298.15 K (kcal/mol): -1685.9133700841