Molecule SMILES: C1CC23OC4CC12CC34
Rotational constants A, B, C (GHz): 2.81766, 2.05609, 1.84082
Dipole moment mu (Debye): 1.4508
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 863.0781
Zero-point vibrational energy (Hartree): 0.161682
Internal energy at 0 K (Hartree): -385.811554
Internal energy at 298.15 K (Hartree): -385.805235
Enthalpy at 298.15 K (Hartree): -385.804291
Free energy at 298.15 K (Hartree): -385.841717
Heat capacity at 298.15 K (cal/mol K): 27.701
Atomization energy at 0 K (kcal/mol): -1863.7450281211
Atomization energy at 298.15 K (kcal/mol): -1876.667320958
Atomization enthalpy at 298.15 K (kcal/mol): -1887.336228976
Atomization free energy at 298.15 K (kcal/mol): -1733.417683911