Molecule SMILES: COC1C2NC2(C)C1C
Rotational constants A, B, C (GHz): 3.06294, 1.19312, 1.02946
Dipole moment mu (Debye): 2.2426
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1282.8759
Zero-point vibrational energy (Hartree): 0.1926
Internal energy at 0 K (Hartree): -404.299291
Internal energy at 298.15 K (Hartree): -404.28942
Enthalpy at 298.15 K (Hartree): -404.288476
Free energy at 298.15 K (Hartree): -404.333692
Heat capacity at 298.15 K (cal/mol K): 36.667
Atomization energy at 0 K (kcal/mol): -2020.514974082
Atomization energy at 298.15 K (kcal/mol): -2033.873385674
Atomization enthalpy at 298.15 K (kcal/mol): -2046.321281707
Atomization free energy at 298.15 K (kcal/mol): -1872.482463437