Molecule SMILES: COC1C2CN2CC1C
Rotational constants A, B, C (GHz): 1.99449, 1.84918, 1.12333
Dipole moment mu (Debye): 1.5052
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1169.5312
Zero-point vibrational energy (Hartree): 0.194876
Internal energy at 0 K (Hartree): -404.319918
Internal energy at 298.15 K (Hartree): -404.310963
Enthalpy at 298.15 K (Hartree): -404.310019
Free energy at 298.15 K (Hartree): -404.353412
Heat capacity at 298.15 K (cal/mol K): 34.266
Atomization energy at 0 K (kcal/mol): -2033.458602225
Atomization energy at 298.15 K (kcal/mol): -2047.3918120611
Atomization enthalpy at 298.15 K (kcal/mol): -2059.839708094
Atomization free energy at 298.15 K (kcal/mol): -1884.856940917