Molecule SMILES: O=CC12NCC3C1NC23
Rotational constants A, B, C (GHz): 2.87689, 1.78054, 1.26898
Dipole moment mu (Debye): 3.9509
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 977.2773
Zero-point vibrational energy (Hartree): 0.138231
Internal energy at 0 K (Hartree): -417.938604
Internal energy at 298.15 K (Hartree): -417.931686
Enthalpy at 298.15 K (Hartree): -417.930742
Free energy at 298.15 K (Hartree): -417.969898
Heat capacity at 298.15 K (cal/mol K): 27.655
Atomization energy at 0 K (kcal/mol): -1646.261703883
Atomization energy at 298.15 K (kcal/mol): -1657.029758323
Atomization enthalpy at 298.15 K (kcal/mol): -1666.512674331
Atomization free energy at 298.15 K (kcal/mol): -1529.398820286