Molecule SMILES: C1C(COCO1)C(=O)N
Rotational constants A, B, C (GHz): 3.44623, 1.06428, 0.98075
Dipole moment mu (Debye): 2.8926
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1238.6871
Zero-point vibrational energy (Hartree): 0.149257
Internal energy at 0 K (Hartree): -476.254265
Internal energy at 298.15 K (Hartree): -476.24564
Enthalpy at 298.15 K (Hartree): -476.244696
Free energy at 298.15 K (Hartree): -476.288383
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1719.59428815
Atomization energy at 298.15 K (kcal/mol): -1730.179109962
Atomization enthalpy at 298.15 K (kcal/mol): -1740.255021975
Atomization free energy at 298.15 K (kcal/mol): -1597.614068658