Molecule SMILES: C1NC1C12CC3C(O1)C23
Rotational constants A, B, C (GHz): 4.04327, 1.32228, 1.24229
Dipole moment mu (Debye): 1.2761
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1052.4475
Zero-point vibrational energy (Hartree): 0.148772
Internal energy at 0 K (Hartree): -401.846903
Internal energy at 298.15 K (Hartree): -401.839767
Enthalpy at 298.15 K (Hartree): -401.838823
Free energy at 298.15 K (Hartree): -401.878745
Heat capacity at 298.15 K (cal/mol K): 28.619
Atomization energy at 0 K (kcal/mol): -1737.322672418
Atomization energy at 298.15 K (kcal/mol): -1748.8431101491
Atomization enthalpy at 298.15 K (kcal/mol): -1758.919022162
Atomization free energy at 298.15 K (kcal/mol): -1614.426289786