Molecule SMILES: COC1CNC11COC1
Rotational constants A, B, C (GHz): 2.7585, 1.25736, 1.01694
Dipole moment mu (Debye): 3.0308
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1240.8693
Zero-point vibrational energy (Hartree): 0.170357
Internal energy at 0 K (Hartree): -440.219822
Internal energy at 298.15 K (Hartree): -440.210805
Enthalpy at 298.15 K (Hartree): -440.209861
Free energy at 298.15 K (Hartree): -440.254174
Heat capacity at 298.15 K (cal/mol K): 32.804
Atomization energy at 0 K (kcal/mol): -1834.3142285121
Atomization energy at 298.15 K (kcal/mol): -1846.430799793
Atomization enthalpy at 298.15 K (kcal/mol): -1857.692703816
Atomization free energy at 298.15 K (kcal/mol): -1699.365908026