Molecule SMILES: C1CC(=O)NC1=O
Rotational constants A, B, C (GHz): 5.90514, 2.25692, 1.6663
Dipole moment mu (Debye): 1.8411
Isotropic polarizability alpha (Bohr^3): 51.44
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 686.2081
Zero-point vibrational energy (Hartree): 0.091851
Internal energy at 0 K (Hartree): -360.602876
Internal energy at 298.15 K (Hartree): -360.596931
Enthalpy at 298.15 K (Hartree): -360.595987
Free energy at 298.15 K (Hartree): -360.633206
Heat capacity at 298.15 K (cal/mol K): 21.343
Atomization energy at 0 K (kcal/mol): -1255.899022636
Atomization energy at 298.15 K (kcal/mol): -1262.8336245951
Atomization enthalpy at 298.15 K (kcal/mol): -1269.352815596
Atomization free energy at 298.15 K (kcal/mol): -1176.793983078