Molecule SMILES: CC1OC2C3NC3(C)C12
Rotational constants A, B, C (GHz): 2.66835, 1.68832, 1.23124
Dipole moment mu (Debye): 1.6501
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1066.5304
Zero-point vibrational energy (Hartree): 0.171256
Internal energy at 0 K (Hartree): -403.094013
Internal energy at 298.15 K (Hartree): -403.08582
Enthalpy at 298.15 K (Hartree): -403.084876
Free energy at 298.15 K (Hartree): -403.12644
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1892.0438014941
Atomization energy at 298.15 K (kcal/mol): -1904.6780677
Atomization enthalpy at 298.15 K (kcal/mol): -1915.939971723
Atomization free energy at 298.15 K (kcal/mol): -1756.143549855