Molecule SMILES: C1CC(=O)CNC(=O)C1
Rotational constants A, B, C (GHz): 2.69995, 1.35656, 1.0312
Dipole moment mu (Debye): 3.063
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1159.0907
Zero-point vibrational energy (Hartree): 0.149466
Internal energy at 0 K (Hartree): -439.145154
Internal energy at 298.15 K (Hartree): -439.136888
Enthalpy at 298.15 K (Hartree): -439.135944
Free energy at 298.15 K (Hartree): -439.178526
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1787.8020064141
Atomization energy at 298.15 K (kcal/mol): -1798.612731466
Atomization enthalpy at 298.15 K (kcal/mol): -1808.688643479
Atomization free energy at 298.15 K (kcal/mol): -1665.60968888