Molecule SMILES: CCC(=O)CNC(=O)C
Rotational constants A, B, C (GHz): 4.95243, 0.65804, 0.58929
Dipole moment mu (Debye): 2.2733
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1897.8767
Zero-point vibrational energy (Hartree): 0.167366
Internal energy at 0 K (Hartree): -440.351004
Internal energy at 298.15 K (Hartree): -440.339782
Enthalpy at 298.15 K (Hartree): -440.338838
Free energy at 298.15 K (Hartree): -440.391584
Heat capacity at 298.15 K (cal/mol K): 37.335
Atomization energy at 0 K (kcal/mol): -1916.63211415
Atomization energy at 298.15 K (kcal/mol): -1927.365028086
Atomization enthalpy at 298.15 K (kcal/mol): -1938.626932109
Atomization free energy at 298.15 K (kcal/mol): -1785.591919716