Molecule SMILES: CC(=O)C(CO)NC=O
Rotational constants A, B, C (GHz): 2.37511, 1.14805, 0.95008
Dipole moment mu (Debye): 1.5823
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1291.0547
Zero-point vibrational energy (Hartree): 0.14526
Internal energy at 0 K (Hartree): -476.264745
Internal energy at 298.15 K (Hartree): -476.25471
Enthalpy at 298.15 K (Hartree): -476.253766
Free energy at 298.15 K (Hartree): -476.300413
Heat capacity at 298.15 K (cal/mol K): 35.08
Atomization energy at 0 K (kcal/mol): -1726.1705824701
Atomization energy at 298.15 K (kcal/mol): -1735.8706165921
Atomization enthalpy at 298.15 K (kcal/mol): -1745.946528605
Atomization free energy at 298.15 K (kcal/mol): -1605.163001928