Molecule SMILES: COC12CCN3CC1C23
Rotational constants A, B, C (GHz): 3.3651, 1.455, 1.25878
Dipole moment mu (Debye): 1.9093
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1069.0771
Zero-point vibrational energy (Hartree): 0.172415
Internal energy at 0 K (Hartree): -403.090385
Internal energy at 298.15 K (Hartree): -403.082644
Enthalpy at 298.15 K (Hartree): -403.0817
Free energy at 298.15 K (Hartree): -403.122449
Heat capacity at 298.15 K (cal/mol K): 30.736
Atomization energy at 0 K (kcal/mol): -1889.7671988421
Atomization energy at 298.15 K (kcal/mol): -1902.685099116
Atomization enthalpy at 298.15 K (kcal/mol): -1913.947003139
Atomization free energy at 298.15 K (kcal/mol): -1753.639161436