Molecule SMILES: COC1CN2C(C)C12C
Rotational constants A, B, C (GHz): 2.22477, 1.37664, 1.17189
Dipole moment mu (Debye): 1.577
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1227.4718
Zero-point vibrational energy (Hartree): 0.192559
Internal energy at 0 K (Hartree): -404.299866
Internal energy at 298.15 K (Hartree): -404.289983
Enthalpy at 298.15 K (Hartree): -404.289038
Free energy at 298.15 K (Hartree): -404.334303
Heat capacity at 298.15 K (cal/mol K): 36.614
Atomization energy at 0 K (kcal/mol): -2020.875791757
Atomization energy at 298.15 K (kcal/mol): -2034.2266732411
Atomization enthalpy at 298.15 K (kcal/mol): -2046.673941765
Atomization free energy at 298.15 K (kcal/mol): -1872.865871436