Molecule SMILES: NC1=NCC2NC2C1=O
Rotational constants A, B, C (GHz): 2.62649, 1.77272, 1.20661
Dipole moment mu (Debye): 2.2199
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1009.9409
Zero-point vibrational energy (Hartree): 0.1268
Internal energy at 0 K (Hartree): -434.074212
Internal energy at 298.15 K (Hartree): -434.066711
Enthalpy at 298.15 K (Hartree): -434.065767
Free energy at 298.15 K (Hartree): -434.106039
Heat capacity at 298.15 K (cal/mol K): 29.401
Atomization energy at 0 K (kcal/mol): -1582.752773011
Atomization energy at 298.15 K (kcal/mol): -1592.265809451
Atomization enthalpy at 298.15 K (kcal/mol): -1601.155729454
Atomization free energy at 298.15 K (kcal/mol): -1472.601725678