Molecule SMILES: C(C(=O)N)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.32351, 1.27352, 0.90903
Dipole moment mu (Debye): 3.2834
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1244.8464
Zero-point vibrational energy (Hartree): 0.124776
Internal energy at 0 K (Hartree): -471.26493
Internal energy at 298.15 K (Hartree): -471.255906
Enthalpy at 298.15 K (Hartree): -471.254962
Free energy at 298.15 K (Hartree): -471.299613
Heat capacity at 298.15 K (cal/mol K): 32.078
Atomization energy at 0 K (kcal/mol): -1565.75418171
Atomization energy at 298.15 K (kcal/mol): -1574.310894434
Atomization enthalpy at 298.15 K (kcal/mol): -1583.200814437
Atomization free energy at 298.15 K (kcal/mol): -1457.139276409