Molecule SMILES: O=CC12NC3C1NC23
Rotational constants A, B, C (GHz): 4.39502, 1.92565, 1.58469
Dipole moment mu (Debye): 3.7731
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 789.1503
Zero-point vibrational energy (Hartree): 0.107792
Internal energy at 0 K (Hartree): -378.600726
Internal energy at 298.15 K (Hartree): -378.594466
Enthalpy at 298.15 K (Hartree): -378.593521
Free energy at 298.15 K (Hartree): -378.631315
Heat capacity at 298.15 K (cal/mol K): 23.769
Atomization energy at 0 K (kcal/mol): -1338.430888843
Atomization energy at 298.15 K (kcal/mol): -1346.945558464
Atomization enthalpy at 298.15 K (kcal/mol): -1354.649486457
Atomization free energy at 298.15 K (kcal/mol): -1243.623691578