Molecule SMILES: C1CC11C2OC3CN1C23
Rotational constants A, B, C (GHz): 3.42463, 1.67489, 1.53521
Dipole moment mu (Debye): 0.542
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 926.8939
Zero-point vibrational energy (Hartree): 0.149025
Internal energy at 0 K (Hartree): -401.854409
Internal energy at 298.15 K (Hartree): -401.847752
Enthalpy at 298.15 K (Hartree): -401.846808
Free energy at 298.15 K (Hartree): -401.885186
Heat capacity at 298.15 K (cal/mol K): 27.686
Atomization energy at 0 K (kcal/mol): -1742.032754972
Atomization energy at 298.15 K (kcal/mol): -1753.8537695141
Atomization enthalpy at 298.15 K (kcal/mol): -1763.929681527
Atomization free energy at 298.15 K (kcal/mol): -1618.468075255