Molecule SMILES: CC(=O)NC=O
Rotational constants A, B, C (GHz): 8.68161, 2.49189, 1.95985
Dipole moment mu (Debye): 5.6602
Isotropic polarizability alpha (Bohr^3): 45.18
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 600.473
Zero-point vibrational energy (Hartree): 0.083351
Internal energy at 0 K (Hartree): -322.479769
Internal energy at 298.15 K (Hartree): -322.473128
Enthalpy at 298.15 K (Hartree): -322.472183
Free energy at 298.15 K (Hartree): -322.510598
Heat capacity at 298.15 K (cal/mol K): 21.535
Atomization energy at 0 K (kcal/mol): -1082.496323121
Atomization energy at 298.15 K (kcal/mol): -1088.104998563
Atomization enthalpy at 298.15 K (kcal/mol): -1094.031193559
Atomization free energy at 298.15 K (kcal/mol): -1012.831528959