Molecule SMILES: OC12COC3CC1CC23
Rotational constants A, B, C (GHz): 2.5003, 2.17666, 1.57509
Dipole moment mu (Debye): 1.9715
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 902.5436
Zero-point vibrational energy (Hartree): 0.162179
Internal energy at 0 K (Hartree): -423.011878
Internal energy at 298.15 K (Hartree): -423.005083
Enthalpy at 298.15 K (Hartree): -423.004139
Free energy at 298.15 K (Hartree): -423.042502
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1852.7742882741
Atomization energy at 298.15 K (kcal/mol): -1865.397259318
Atomization enthalpy at 298.15 K (kcal/mol): -1876.066167336
Atomization free energy at 298.15 K (kcal/mol): -1722.480202041