Molecule SMILES: C1CC(=O)NC(=O)C1
Rotational constants A, B, C (GHz): 3.30536, 1.93585, 1.27196
Dipole moment mu (Debye): 3.105
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 906.9158
Zero-point vibrational energy (Hartree): 0.121259
Internal energy at 0 K (Hartree): -399.891613
Internal energy at 298.15 K (Hartree): -399.884771
Enthalpy at 298.15 K (Hartree): -399.883827
Free energy at 298.15 K (Hartree): -399.922941
Heat capacity at 298.15 K (cal/mol K): 25.704
Atomization energy at 0 K (kcal/mol): -1532.8934179071
Atomization energy at 298.15 K (kcal/mol): -1541.931430034
Atomization enthalpy at 298.15 K (kcal/mol): -1550.228981541
Atomization free energy at 298.15 K (kcal/mol): -1431.916552154