Molecule SMILES: C1CC(=O)CC(=O)NC1
Rotational constants A, B, C (GHz): 2.10283, 1.70979, 1.05596
Dipole moment mu (Debye): 5.5074
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1132.554
Zero-point vibrational energy (Hartree): 0.149418
Internal energy at 0 K (Hartree): -439.148667
Internal energy at 298.15 K (Hartree): -439.140442
Enthalpy at 298.15 K (Hartree): -439.139498
Free energy at 298.15 K (Hartree): -439.181939
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1790.006445531
Atomization energy at 298.15 K (kcal/mol): -1800.842898452
Atomization enthalpy at 298.15 K (kcal/mol): -1810.918810465
Atomization free energy at 298.15 K (kcal/mol): -1667.751377097