Molecule SMILES: NC1=NC2CNC2C1=O
Rotational constants A, B, C (GHz): 2.95059, 1.63801, 1.19905
Dipole moment mu (Debye): 0.9977
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1015.3598
Zero-point vibrational energy (Hartree): 0.126671
Internal energy at 0 K (Hartree): -434.074179
Internal energy at 298.15 K (Hartree): -434.066574
Enthalpy at 298.15 K (Hartree): -434.06563
Free energy at 298.15 K (Hartree): -434.106129
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1582.732065214
Atomization energy at 298.15 K (kcal/mol): -1592.179840718
Atomization enthalpy at 298.15 K (kcal/mol): -1601.069760721
Atomization free energy at 298.15 K (kcal/mol): -1472.658201488