Molecule SMILES: O=CC12NC1C1NC21
Rotational constants A, B, C (GHz): 4.36456, 1.8285, 1.53042
Dipole moment mu (Debye): 2.8945
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 813.5079
Zero-point vibrational energy (Hartree): 0.106836
Internal energy at 0 K (Hartree): -378.615231
Internal energy at 298.15 K (Hartree): -378.608782
Enthalpy at 298.15 K (Hartree): -378.607838
Free energy at 298.15 K (Hartree): -378.645808
Heat capacity at 298.15 K (cal/mol K): 24.96
Atomization energy at 0 K (kcal/mol): -1347.532906888
Atomization energy at 298.15 K (kcal/mol): -1355.928977308
Atomization enthalpy at 298.15 K (kcal/mol): -1363.63353281
Atomization free energy at 298.15 K (kcal/mol): -1252.718179515