Molecule SMILES: N=C1NC2CNC2C1=O
Rotational constants A, B, C (GHz): 2.87979, 1.65566, 1.20571
Dipole moment mu (Debye): 5.1319
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1011.3885
Zero-point vibrational energy (Hartree): 0.126953
Internal energy at 0 K (Hartree): -434.066625
Internal energy at 298.15 K (Hartree): -434.05917
Enthalpy at 298.15 K (Hartree): -434.058226
Free energy at 298.15 K (Hartree): -434.098778
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1577.991862228
Atomization energy at 298.15 K (kcal/mol): -1587.533764082
Atomization enthalpy at 298.15 K (kcal/mol): -1596.423684085
Atomization free energy at 298.15 K (kcal/mol): -1468.045382829