Molecule SMILES: C1CC(=O)C(=O)CNC1
Rotational constants A, B, C (GHz): 2.243, 1.6806, 1.1046
Dipole moment mu (Debye): 4.807
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1107.8777
Zero-point vibrational energy (Hartree): 0.148523
Internal energy at 0 K (Hartree): -439.10162
Internal energy at 298.15 K (Hartree): -439.093149
Enthalpy at 298.15 K (Hartree): -439.092205
Free energy at 298.15 K (Hartree): -439.135387
Heat capacity at 298.15 K (cal/mol K): 31.268
Atomization energy at 0 K (kcal/mol): -1760.4840296081
Atomization energy at 298.15 K (kcal/mol): -1771.1661153151
Atomization enthalpy at 298.15 K (kcal/mol): -1781.242027328
Atomization free energy at 298.15 K (kcal/mol): -1638.539578129