Molecule SMILES: C1OC2CC34CN(C3)C124
Rotational constants A, B, C (GHz): 3.32689, 1.81236, 1.5086
Dipole moment mu (Debye): 1.6765
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 908.2933
Zero-point vibrational energy (Hartree): 0.148781
Internal energy at 0 K (Hartree): -401.767372
Internal energy at 298.15 K (Hartree): -401.760822
Enthalpy at 298.15 K (Hartree): -401.759877
Free energy at 298.15 K (Hartree): -401.797868
Heat capacity at 298.15 K (cal/mol K): 27.684
Atomization energy at 0 K (kcal/mol): -1687.4162541391
Atomization energy at 298.15 K (kcal/mol): -1699.3044121441
Atomization enthalpy at 298.15 K (kcal/mol): -1709.379696648
Atomization free energy at 298.15 K (kcal/mol): -1563.6752443931