Molecule SMILES: CC12C3COC1CCN23
Rotational constants A, B, C (GHz): 2.26432, 1.95312, 1.71042
Dipole moment mu (Debye): 0.4384
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 951.6128
Zero-point vibrational energy (Hartree): 0.173314
Internal energy at 0 K (Hartree): -403.141284
Internal energy at 298.15 K (Hartree): -403.133788
Enthalpy at 298.15 K (Hartree): -403.132844
Free energy at 298.15 K (Hartree): -403.172945
Heat capacity at 298.15 K (cal/mol K): 30.078
Atomization energy at 0 K (kcal/mol): -1921.7067794331
Atomization energy at 298.15 K (kcal/mol): -1934.778419412
Atomization enthalpy at 298.15 K (kcal/mol): -1946.040323435
Atomization free energy at 298.15 K (kcal/mol): -1785.3258559001