Molecule SMILES: CC1=NCC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.28291, 1.79508, 1.01762
Dipole moment mu (Debye): 3.319
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1115.516
Zero-point vibrational energy (Hartree): 0.124673
Internal energy at 0 K (Hartree): -434.115499
Internal energy at 298.15 K (Hartree): -434.107279
Enthalpy at 298.15 K (Hartree): -434.106335
Free energy at 298.15 K (Hartree): -434.148498
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1608.660737094
Atomization energy at 298.15 K (kcal/mol): -1617.722594563
Atomization enthalpy at 298.15 K (kcal/mol): -1626.612514566
Atomization free energy at 298.15 K (kcal/mol): -1499.2451303091