Molecule SMILES: CNC1=NCCNC1=O
Rotational constants A, B, C (GHz): 2.57879, 1.48659, 0.9788
Dipole moment mu (Debye): 1.7633
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1200.9444
Zero-point vibrational energy (Hartree): 0.15008
Internal energy at 0 K (Hartree): -435.318856
Internal energy at 298.15 K (Hartree): -435.310097
Enthalpy at 298.15 K (Hartree): -435.309153
Free energy at 298.15 K (Hartree): -435.352509
Heat capacity at 298.15 K (cal/mol K): 32.019
Atomization energy at 0 K (kcal/mol): -1735.926464893
Atomization energy at 298.15 K (kcal/mol): -1746.427200499
Atomization enthalpy at 298.15 K (kcal/mol): -1756.503112512
Atomization free energy at 298.15 K (kcal/mol): -1613.550287222