Molecule SMILES: CC(=O)C(=O)NC
Rotational constants A, B, C (GHz): 5.11237, 1.89815, 1.40836
Dipole moment mu (Debye): 1.2761
Isotropic polarizability alpha (Bohr^3): 55.88
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 841.0664
Zero-point vibrational energy (Hartree): 0.111623
Internal energy at 0 K (Hartree): -361.76802
Internal energy at 298.15 K (Hartree): -361.75979
Enthalpy at 298.15 K (Hartree): -361.758846
Free energy at 298.15 K (Hartree): -361.801165
Heat capacity at 298.15 K (cal/mol K): 27.253
Atomization energy at 0 K (kcal/mol): -1359.185749018
Atomization energy at 298.15 K (kcal/mol): -1366.4635984
Atomization enthalpy at 298.15 K (kcal/mol): -1374.168781411
Atomization free energy at 298.15 K (kcal/mol): -1268.476185523