Molecule SMILES: COC1C2C3NC3(C)C12
Rotational constants A, B, C (GHz): 2.97529, 1.35803, 1.19119
Dipole moment mu (Debye): 2.1866
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1137.3941
Zero-point vibrational energy (Hartree): 0.170672
Internal energy at 0 K (Hartree): -403.078391
Internal energy at 298.15 K (Hartree): -403.069747
Enthalpy at 298.15 K (Hartree): -403.068803
Free energy at 298.15 K (Hartree): -403.111616
Heat capacity at 298.15 K (cal/mol K): 32.915
Atomization energy at 0 K (kcal/mol): -1882.2408558961
Atomization energy at 298.15 K (kcal/mol): -1894.5921155431
Atomization enthalpy at 298.15 K (kcal/mol): -1905.854019566
Atomization free energy at 298.15 K (kcal/mol): -1746.8413564391