Molecule SMILES: CC1CC2C3OCC3N12
Rotational constants A, B, C (GHz): 2.8261, 1.6381, 1.42702
Dipole moment mu (Debye): 0.7921
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1008.1171
Zero-point vibrational energy (Hartree): 0.172389
Internal energy at 0 K (Hartree): -403.066418
Internal energy at 298.15 K (Hartree): -403.058823
Enthalpy at 298.15 K (Hartree): -403.057879
Free energy at 298.15 K (Hartree): -403.098467
Heat capacity at 298.15 K (cal/mol K): 30.225
Atomization energy at 0 K (kcal/mol): -1874.7276906391
Atomization energy at 298.15 K (kcal/mol): -1887.7372072271
Atomization enthalpy at 298.15 K (kcal/mol): -1898.99911125
Atomization free energy at 298.15 K (kcal/mol): -1738.5902405981