Molecule SMILES: COC12CC3CN(C1)C23
Rotational constants A, B, C (GHz): 3.69102, 1.39985, 1.24899
Dipole moment mu (Debye): 2.0463
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1072.6563
Zero-point vibrational energy (Hartree): 0.171881
Internal energy at 0 K (Hartree): -403.073395
Internal energy at 298.15 K (Hartree): -403.065665
Enthalpy at 298.15 K (Hartree): -403.064721
Free energy at 298.15 K (Hartree): -403.105484
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1879.1058209321
Atomization energy at 298.15 K (kcal/mol): -1892.0306238051
Atomization enthalpy at 298.15 K (kcal/mol): -1903.292527828
Atomization free energy at 298.15 K (kcal/mol): -1742.993471251