Molecule SMILES: CC12NC3(C)C1OC23
Rotational constants A, B, C (GHz): 3.83094, 2.08516, 1.62043
Dipole moment mu (Debye): 1.3973
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 839.5306
Zero-point vibrational energy (Hartree): 0.140879
Internal energy at 0 K (Hartree): -363.76057
Internal energy at 298.15 K (Hartree): -363.753256
Enthalpy at 298.15 K (Hartree): -363.752312
Free energy at 298.15 K (Hartree): -363.791543
Heat capacity at 298.15 K (cal/mol K): 28.574
Atomization energy at 0 K (kcal/mol): -1586.995988869
Atomization energy at 298.15 K (kcal/mol): -1597.5155497451
Atomization enthalpy at 298.15 K (kcal/mol): -1606.999093262
Atomization free energy at 298.15 K (kcal/mol): -1472.681419321