Molecule SMILES: OC1C(O)C11CNC1=O
Rotational constants A, B, C (GHz): 2.78683, 1.21587, 1.17212
Dipole moment mu (Debye): 3.2374
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1112.4201
Zero-point vibrational energy (Hartree): 0.123306
Internal energy at 0 K (Hartree): -475.007209
Internal energy at 298.15 K (Hartree): -474.9984
Enthalpy at 298.15 K (Hartree): -474.997456
Free energy at 298.15 K (Hartree): -475.041063
Heat capacity at 298.15 K (cal/mol K): 31.9
Atomization energy at 0 K (kcal/mol): -1564.9070445601
Atomization energy at 298.15 K (kcal/mol): -1573.599299228
Atomization enthalpy at 298.15 K (kcal/mol): -1582.489219231
Atomization free energy at 298.15 K (kcal/mol): -1456.1321244641