Molecule SMILES: C1CC23OCC4C2C1C34
Rotational constants A, B, C (GHz): 3.62122, 1.8859, 1.49417
Dipole moment mu (Debye): 1.3582
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.1
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 909.6679
Zero-point vibrational energy (Hartree): 0.16303
Internal energy at 0 K (Hartree): -385.854664
Internal energy at 298.15 K (Hartree): -385.848571
Enthalpy at 298.15 K (Hartree): -385.847626
Free energy at 298.15 K (Hartree): -385.884711
Heat capacity at 298.15 K (cal/mol K): 26.603
Atomization energy at 0 K (kcal/mol): -1890.7969411111
Atomization energy at 298.15 K (kcal/mol): -1903.861050982
Atomization enthalpy at 298.15 K (kcal/mol): -1914.529331491
Atomization free energy at 298.15 K (kcal/mol): -1760.396805857