Molecule SMILES: C(C=O)N(C=O)C(=N)N
Rotational constants A, B, C (GHz): 1.96713, 1.43421, 0.88654
Dipole moment mu (Debye): 3.9907
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1252.2922
Zero-point vibrational energy (Hartree): 0.122797
Internal energy at 0 K (Hartree): -471.2383
Internal energy at 298.15 K (Hartree): -471.228904
Enthalpy at 298.15 K (Hartree): -471.22796
Free energy at 298.15 K (Hartree): -471.273539
Heat capacity at 298.15 K (cal/mol K): 33.106
Atomization energy at 0 K (kcal/mol): -1549.04361704
Atomization energy at 298.15 K (kcal/mol): -1557.366896416
Atomization enthalpy at 298.15 K (kcal/mol): -1566.256816419
Atomization free energy at 298.15 K (kcal/mol): -1440.777606743