Molecule SMILES: CC12OC1(C)C1NC21
Rotational constants A, B, C (GHz): 2.77387, 2.45299, 1.79058
Dipole moment mu (Debye): 1.259
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 817.759
Zero-point vibrational energy (Hartree): 0.140989
Internal energy at 0 K (Hartree): -363.798167
Internal energy at 298.15 K (Hartree): -363.7906
Enthalpy at 298.15 K (Hartree): -363.789655
Free energy at 298.15 K (Hartree): -363.829486
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -1610.588444742
Atomization energy at 298.15 K (kcal/mol): -1620.949245841
Atomization enthalpy at 298.15 K (kcal/mol): -1630.432161849
Atomization free energy at 298.15 K (kcal/mol): -1496.490993308