Molecule SMILES: CN1C2C3OCC1(C)C23
Rotational constants A, B, C (GHz): 2.22886, 1.96006, 1.71865
Dipole moment mu (Debye): 0.9998
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 953.0433
Zero-point vibrational energy (Hartree): 0.171356
Internal energy at 0 K (Hartree): -403.100679
Internal energy at 298.15 K (Hartree): -403.092815
Enthalpy at 298.15 K (Hartree): -403.091871
Free energy at 298.15 K (Hartree): -403.132343
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1896.226776488
Atomization energy at 298.15 K (kcal/mol): -1909.067493155
Atomization enthalpy at 298.15 K (kcal/mol): -1920.329397178
Atomization free energy at 298.15 K (kcal/mol): -1759.847735482