Molecule SMILES: N=C(OC=O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.64314, 1.20171, 0.86484
Dipole moment mu (Debye): 2.5838
Isotropic polarizability alpha (Bohr^3): 58.97
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.1302
HOMO-LUMO gap (Hartree): 0.1449
Electronic spatial extent r2 (Bohr^2): 1224.9969
Zero-point vibrational energy (Hartree): 0.073666
Internal energy at 0 K (Hartree): -509.783256
Internal energy at 298.15 K (Hartree): -509.774289
Enthalpy at 298.15 K (Hartree): -509.773345
Free energy at 298.15 K (Hartree): -509.818703
Heat capacity at 298.15 K (cal/mol K): 29.066
Atomization energy at 0 K (kcal/mol): -1288.3839085481
Atomization energy at 298.15 K (kcal/mol): -1293.422178309
Atomization enthalpy at 298.15 K (kcal/mol): -1299.940114292
Atomization free energy at 298.15 K (kcal/mol): -1207.094510161