Molecule SMILES: CC(C=O)C1CC(=O)N1
Rotational constants A, B, C (GHz): 2.63886, 1.17972, 0.97441
Dipole moment mu (Debye): 5.0598
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1250.2698
Zero-point vibrational energy (Hartree): 0.145715
Internal energy at 0 K (Hartree): -439.117403
Internal energy at 298.15 K (Hartree): -439.108134
Enthalpy at 298.15 K (Hartree): -439.10719
Free energy at 298.15 K (Hartree): -439.152195
Heat capacity at 298.15 K (cal/mol K): 33.243
Atomization energy at 0 K (kcal/mol): -1770.3880041551
Atomization energy at 298.15 K (kcal/mol): -1780.5693376801
Atomization enthalpy at 298.15 K (kcal/mol): -1790.645249693
Atomization free energy at 298.15 K (kcal/mol): -1649.086749401