Molecule SMILES: CC(=N)N(C=O)C(=N)N
Rotational constants A, B, C (GHz): 2.18202, 1.58329, 0.97878
Dipole moment mu (Debye): 2.0238
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1186.4647
Zero-point vibrational energy (Hartree): 0.136245
Internal energy at 0 K (Hartree): -451.360697
Internal energy at 298.15 K (Hartree): -451.351654
Enthalpy at 298.15 K (Hartree): -451.35071
Free energy at 298.15 K (Hartree): -451.394929
Heat capacity at 298.15 K (cal/mol K): 33.474
Atomization energy at 0 K (kcal/mol): -1613.577897618
Atomization energy at 298.15 K (kcal/mol): -1623.011240415
Atomization enthalpy at 298.15 K (kcal/mol): -1632.494156423
Atomization free energy at 298.15 K (kcal/mol): -1497.942421625