Molecule SMILES: CCN(C=O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.10593, 1.52709, 0.94296
Dipole moment mu (Debye): 3.8761
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0965
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1201.5784
Zero-point vibrational energy (Hartree): 0.121252
Internal energy at 0 K (Hartree): -475.062787
Internal energy at 298.15 K (Hartree): -475.053164
Enthalpy at 298.15 K (Hartree): -475.05222
Free energy at 298.15 K (Hartree): -475.098462
Heat capacity at 298.15 K (cal/mol K): 32.625
Atomization energy at 0 K (kcal/mol): -1599.7827397621
Atomization energy at 298.15 K (kcal/mol): -1607.964202104
Atomization enthalpy at 298.15 K (kcal/mol): -1616.854122107
Atomization free energy at 298.15 K (kcal/mol): -1492.150513555