Molecule SMILES: NC(=O)NC1CCC1=O
Rotational constants A, B, C (GHz): 3.39848, 0.95051, 0.83163
Dipole moment mu (Debye): 2.9964
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1386.0965
Zero-point vibrational energy (Hartree): 0.135681
Internal energy at 0 K (Hartree): -455.19208
Internal energy at 298.15 K (Hartree): -455.183046
Enthalpy at 298.15 K (Hartree): -455.182102
Free energy at 298.15 K (Hartree): -455.226935
Heat capacity at 298.15 K (cal/mol K): 32.88
Atomization energy at 0 K (kcal/mol): -1668.644322404
Atomization energy at 298.15 K (kcal/mol): -1678.083940291
Atomization enthalpy at 298.15 K (kcal/mol): -1687.566856299
Atomization free energy at 298.15 K (kcal/mol): -1553.759974684