Molecule SMILES: C(=O)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 5.34424, 1.99511, 1.45385
Dipole moment mu (Debye): 4.7634
Isotropic polarizability alpha (Bohr^3): 50.48
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.1063
HOMO-LUMO gap (Hartree): 0.1409
Electronic spatial extent r2 (Bohr^2): 757.7211
Zero-point vibrational energy (Hartree): 0.076826
Internal energy at 0 K (Hartree): -376.587519
Internal energy at 298.15 K (Hartree): -376.580145
Enthalpy at 298.15 K (Hartree): -376.579201
Free energy at 298.15 K (Hartree): -376.619737
Heat capacity at 298.15 K (cal/mol K): 24.815
Atomization energy at 0 K (kcal/mol): -1097.658195579
Atomization energy at 298.15 K (kcal/mol): -1102.806906924
Atomization enthalpy at 298.15 K (kcal/mol): -1108.73310192
Atomization free energy at 298.15 K (kcal/mol): -1026.11526698