Molecule SMILES: CC12NC1C1OC21
Rotational constants A, B, C (GHz): 5.42525, 2.69389, 2.33684
Dipole moment mu (Debye): 3.4609
Isotropic polarizability alpha (Bohr^3): 56.56
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 612.3895
Zero-point vibrational energy (Hartree): 0.112643
Internal energy at 0 K (Hartree): -324.471313
Internal energy at 298.15 K (Hartree): -324.465359
Enthalpy at 298.15 K (Hartree): -324.464415
Free energy at 298.15 K (Hartree): -324.500637
Heat capacity at 298.15 K (cal/mol K): 23.345
Atomization energy at 0 K (kcal/mol): -1309.675288918
Atomization energy at 298.15 K (kcal/mol): -1318.381976293
Atomization enthalpy at 298.15 K (kcal/mol): -1326.087159304
Atomization free energy at 298.15 K (kcal/mol): -1216.824037206