Molecule SMILES: CC(CO)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.09416, 0.78683, 0.72101
Dipole moment mu (Debye): 4.4205
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1556.1473
Zero-point vibrational energy (Hartree): 0.145133
Internal energy at 0 K (Hartree): -476.266658
Internal energy at 298.15 K (Hartree): -476.256269
Enthalpy at 298.15 K (Hartree): -476.255325
Free energy at 298.15 K (Hartree): -476.303308
Heat capacity at 298.15 K (cal/mol K): 35.418
Atomization energy at 0 K (kcal/mol): -1727.3710071871
Atomization energy at 298.15 K (kcal/mol): -1736.848903123
Atomization enthalpy at 298.15 K (kcal/mol): -1746.924815136
Atomization free energy at 298.15 K (kcal/mol): -1606.9796404831