Molecule SMILES: NC1CCC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.89361, 1.36266, 0.96233
Dipole moment mu (Debye): 1.7888
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1171.7987
Zero-point vibrational energy (Hartree): 0.138454
Internal energy at 0 K (Hartree): -455.226174
Internal energy at 298.15 K (Hartree): -455.217983
Enthalpy at 298.15 K (Hartree): -455.217039
Free energy at 298.15 K (Hartree): -455.259162
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -1690.0386142501
Atomization energy at 298.15 K (kcal/mol): -1700.007222224
Atomization enthalpy at 298.15 K (kcal/mol): -1709.490138232
Atomization free energy at 298.15 K (kcal/mol): -1573.982707227