Molecule SMILES: CC12NC1CC2(C)O
Rotational constants A, B, C (GHz): 2.71644, 2.11598, 1.78376
Dipole moment mu (Debye): 0.645
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 869.328
Zero-point vibrational energy (Hartree): 0.164105
Internal energy at 0 K (Hartree): -365.026511
Internal energy at 298.15 K (Hartree): -365.01813
Enthalpy at 298.15 K (Hartree): -365.017186
Free energy at 298.15 K (Hartree): -365.058361
Heat capacity at 298.15 K (cal/mol K): 32.679
Atomization energy at 0 K (kcal/mol): -1753.5337399241
Atomization energy at 298.15 K (kcal/mol): -1765.160854185
Atomization enthalpy at 298.15 K (kcal/mol): -1775.830389712
Atomization free energy at 298.15 K (kcal/mol): -1626.398533997