Molecule SMILES: C(C(=O)C=O)NC=O
Rotational constants A, B, C (GHz): 6.94702, 0.90059, 0.80112
Dipole moment mu (Debye): 0.108
Isotropic polarizability alpha (Bohr^3): 58.19
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.1128
HOMO-LUMO gap (Hartree): 0.153
Electronic spatial extent r2 (Bohr^2): 1290.1271
Zero-point vibrational energy (Hartree): 0.092566
Internal energy at 0 K (Hartree): -435.767876
Internal energy at 298.15 K (Hartree): -435.759412
Enthalpy at 298.15 K (Hartree): -435.758468
Free energy at 298.15 K (Hartree): -435.802749
Heat capacity at 298.15 K (cal/mol K): 27.578
Atomization energy at 0 K (kcal/mol): -1318.914103925
Atomization energy at 298.15 K (kcal/mol): -1325.156563457
Atomization enthalpy at 298.15 K (kcal/mol): -1332.268122954
Atomization free energy at 298.15 K (kcal/mol): -1233.276695677