Molecule SMILES: OC12CNC1=NCC2=O
Rotational constants A, B, C (GHz): 2.50495, 1.82326, 1.35389
Dipole moment mu (Debye): 1.1072
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 948.5604
Zero-point vibrational energy (Hartree): 0.112807
Internal energy at 0 K (Hartree): -453.915705
Internal energy at 298.15 K (Hartree): -453.907918
Enthalpy at 298.15 K (Hartree): -453.906974
Free energy at 298.15 K (Hartree): -453.948118
Heat capacity at 298.15 K (cal/mol K): 29.029
Atomization energy at 0 K (kcal/mol): -1495.559142443
Atomization energy at 298.15 K (kcal/mol): -1504.004158565
Atomization enthalpy at 298.15 K (kcal/mol): -1512.301082563
Atomization free energy at 298.15 K (kcal/mol): -1392.5133795171