Molecule SMILES: COC12CC3C1N(C)C23
Rotational constants A, B, C (GHz): 2.61647, 1.67368, 1.17922
Dipole moment mu (Debye): 1.0693
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1102.1442
Zero-point vibrational energy (Hartree): 0.169847
Internal energy at 0 K (Hartree): -403.037264
Internal energy at 298.15 K (Hartree): -403.028829
Enthalpy at 298.15 K (Hartree): -403.027884
Free energy at 298.15 K (Hartree): -403.07016
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -1856.4332932531
Atomization energy at 298.15 K (kcal/mol): -1868.9157022811
Atomization enthalpy at 298.15 K (kcal/mol): -1880.176978795
Atomization free energy at 298.15 K (kcal/mol): -1720.8273433351