Molecule SMILES: C(CO)C(=O)NC=O
Rotational constants A, B, C (GHz): 7.62028, 0.85715, 0.7779
Dipole moment mu (Debye): 4.3275
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1368.9205
Zero-point vibrational energy (Hartree): 0.116883
Internal energy at 0 K (Hartree): -436.977556
Internal energy at 298.15 K (Hartree): -436.968507
Enthalpy at 298.15 K (Hartree): -436.967563
Free energy at 298.15 K (Hartree): -437.012715
Heat capacity at 298.15 K (cal/mol K): 29.952
Atomization energy at 0 K (kcal/mol): -1450.1475711311
Atomization energy at 298.15 K (kcal/mol): -1457.800043386
Atomization enthalpy at 298.15 K (kcal/mol): -1466.097594893
Atomization free energy at 298.15 K (kcal/mol): -1351.318668685