Molecule SMILES: C1C2C3CC4(COC24)C13
Rotational constants A, B, C (GHz): 2.90103, 2.1043, 1.70196
Dipole moment mu (Debye): 1.8264
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 870.0666
Zero-point vibrational energy (Hartree): 0.162682
Internal energy at 0 K (Hartree): -385.810189
Internal energy at 298.15 K (Hartree): -385.804095
Enthalpy at 298.15 K (Hartree): -385.803151
Free energy at 298.15 K (Hartree): -385.840192
Heat capacity at 298.15 K (cal/mol K): 26.748
Atomization energy at 0 K (kcal/mol): -1862.888478336
Atomization energy at 298.15 K (kcal/mol): -1875.9519606981
Atomization enthalpy at 298.15 K (kcal/mol): -1886.620868716
Atomization free energy at 298.15 K (kcal/mol): -1732.4607326861