Molecule SMILES: COC1(C)CN2C(C)C12
Rotational constants A, B, C (GHz): 2.50306, 1.48094, 1.15633
Dipole moment mu (Debye): 1.5993
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1177.5072
Zero-point vibrational energy (Hartree): 0.192734
Internal energy at 0 K (Hartree): -404.29446
Internal energy at 298.15 K (Hartree): -404.284919
Enthalpy at 298.15 K (Hartree): -404.283975
Free energy at 298.15 K (Hartree): -404.328214
Heat capacity at 298.15 K (cal/mol K): 36.437
Atomization energy at 0 K (kcal/mol): -2017.4834781031
Atomization energy at 298.15 K (kcal/mol): -2031.048967665
Atomization enthalpy at 298.15 K (kcal/mol): -2043.496863698
Atomization free energy at 298.15 K (kcal/mol): -1869.0449691351