Molecule SMILES: C(C=O)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 5.0268, 1.12147, 0.93688
Dipole moment mu (Debye): 4.7495
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1155.6276
Zero-point vibrational energy (Hartree): 0.104758
Internal energy at 0 K (Hartree): -415.889306
Internal energy at 298.15 K (Hartree): -415.880626
Enthalpy at 298.15 K (Hartree): -415.879682
Free energy at 298.15 K (Hartree): -415.923825
Heat capacity at 298.15 K (cal/mol K): 29.753
Atomization energy at 0 K (kcal/mol): -1382.8415833
Atomization energy at 298.15 K (kcal/mol): -1389.837053632
Atomization enthalpy at 298.15 K (kcal/mol): -1397.541609134
Atomization free energy at 298.15 K (kcal/mol): -1290.244472733