Molecule SMILES: COC12CN3CC1(C)C23
Rotational constants A, B, C (GHz): 2.63002, 1.66103, 1.19585
Dipole moment mu (Debye): 1.2978
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1097.7865
Zero-point vibrational energy (Hartree): 0.170245
Internal energy at 0 K (Hartree): -403.060572
Internal energy at 298.15 K (Hartree): -403.051967
Enthalpy at 298.15 K (Hartree): -403.051022
Free energy at 298.15 K (Hartree): -403.093636
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -1871.059273025
Atomization energy at 298.15 K (kcal/mol): -1883.4350055231
Atomization enthalpy at 298.15 K (kcal/mol): -1894.696282037
Atomization free energy at 298.15 K (kcal/mol): -1735.558744619