Molecule SMILES: O=CC12NCC1NC2=O
Rotational constants A, B, C (GHz): 2.37333, 1.70607, 1.23668
Dipole moment mu (Debye): 4.8306
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1005.5464
Zero-point vibrational energy (Hartree): 0.112895
Internal energy at 0 K (Hartree): -453.934278
Internal energy at 298.15 K (Hartree): -453.926535
Enthalpy at 298.15 K (Hartree): -453.925591
Free energy at 298.15 K (Hartree): -453.966764
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1507.2138671001
Atomization energy at 298.15 K (kcal/mol): -1515.6864936181
Atomization enthalpy at 298.15 K (kcal/mol): -1523.983417616
Atomization free energy at 298.15 K (kcal/mol): -1404.2139123311