Molecule SMILES: C(=N)N(C=N)C=O
Rotational constants A, B, C (GHz): 4.45023, 2.23091, 1.48598
Dipole moment mu (Debye): 5.249
Isotropic polarizability alpha (Bohr^3): 56.66
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 758.7463
Zero-point vibrational energy (Hartree): 0.089798
Internal energy at 0 K (Hartree): -356.706262
Internal energy at 298.15 K (Hartree): -356.699087
Enthalpy at 298.15 K (Hartree): -356.698143
Free energy at 298.15 K (Hartree): -356.738055
Heat capacity at 298.15 K (cal/mol K): 23.895
Atomization energy at 0 K (kcal/mol): -1159.899558271
Atomization energy at 298.15 K (kcal/mol): -1166.061696651
Atomization enthalpy at 298.15 K (kcal/mol): -1172.580887652
Atomization free energy at 298.15 K (kcal/mol): -1081.352374214