Molecule SMILES: O=C1NC2CNC2=C1
Rotational constants A, B, C (GHz): 5.75161, 1.70551, 1.39251
Dipole moment mu (Debye): 4.5594
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 839.347
Zero-point vibrational energy (Hartree): 0.110392
Internal energy at 0 K (Hartree): -378.723767
Internal energy at 298.15 K (Hartree): -378.717707
Enthalpy at 298.15 K (Hartree): -378.716763
Free energy at 298.15 K (Hartree): -378.753817
Heat capacity at 298.15 K (cal/mol K): 23.935
Atomization energy at 0 K (kcal/mol): -1415.640223712
Atomization energy at 298.15 K (kcal/mol): -1424.280395133
Atomization enthalpy at 298.15 K (kcal/mol): -1431.984950635
Atomization free energy at 298.15 K (kcal/mol): -1320.4947990961