Molecule SMILES: OC1CC2NC12
Rotational constants A, B, C (GHz): 6.47529, 3.78861, 3.09072
Dipole moment mu (Debye): 2.6703
Isotropic polarizability alpha (Bohr^3): 49.06
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 471.5514
Zero-point vibrational energy (Hartree): 0.109636
Internal energy at 0 K (Hartree): -286.438448
Internal energy at 298.15 K (Hartree): -286.433283
Enthalpy at 298.15 K (Hartree): -286.432339
Free energy at 298.15 K (Hartree): -286.466745
Heat capacity at 298.15 K (cal/mol K): 19.981
Atomization energy at 0 K (kcal/mol): -1192.900256581
Atomization energy at 298.15 K (kcal/mol): -1201.212868304
Atomization enthalpy at 298.15 K (kcal/mol): -1208.325682819
Atomization free energy at 298.15 K (kcal/mol): -1108.531671531