Molecule SMILES: OC1C2C(=O)NC12C=O
Rotational constants A, B, C (GHz): 2.65332, 1.4196, 1.09979
Dipole moment mu (Debye): 4.0047
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1068.4836
Zero-point vibrational energy (Hartree): 0.099259
Internal energy at 0 K (Hartree): -473.811881
Internal energy at 298.15 K (Hartree): -473.80378
Enthalpy at 298.15 K (Hartree): -473.802835
Free energy at 298.15 K (Hartree): -473.844779
Heat capacity at 298.15 K (cal/mol K): 29.486
Atomization energy at 0 K (kcal/mol): -1442.6795865221
Atomization energy at 298.15 K (kcal/mol): -1450.0390120741
Atomization enthalpy at 298.15 K (kcal/mol): -1457.7423125581
Atomization free energy at 298.15 K (kcal/mol): -1346.6757295941