Molecule SMILES: COC1C2CN2C1(C)C
Rotational constants A, B, C (GHz): 2.34332, 1.44064, 1.22035
Dipole moment mu (Debye): 1.6472
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1179.5471
Zero-point vibrational energy (Hartree): 0.192351
Internal energy at 0 K (Hartree): -404.299457
Internal energy at 298.15 K (Hartree): -404.289773
Enthalpy at 298.15 K (Hartree): -404.288828
Free energy at 298.15 K (Hartree): -404.333552
Heat capacity at 298.15 K (cal/mol K): 36.559
Atomization energy at 0 K (kcal/mol): -2020.6191405761
Atomization energy at 298.15 K (kcal/mol): -2034.094896351
Atomization enthalpy at 298.15 K (kcal/mol): -2046.542164875
Atomization free energy at 298.15 K (kcal/mol): -1872.394612177