Molecule SMILES: NC(=O)N1CC1CCO
Rotational constants A, B, C (GHz): 2.44651, 1.31231, 0.92604
Dipole moment mu (Debye): 5.5344
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1269.2915
Zero-point vibrational energy (Hartree): 0.159447
Internal energy at 0 K (Hartree): -456.355178
Internal energy at 298.15 K (Hartree): -456.345901
Enthalpy at 298.15 K (Hartree): -456.344957
Free energy at 298.15 K (Hartree): -456.389806
Heat capacity at 298.15 K (cal/mol K): 34.398
Atomization energy at 0 K (kcal/mol): -1770.647165372
Atomization energy at 298.15 K (kcal/mol): -1781.7114040601
Atomization enthalpy at 298.15 K (kcal/mol): -1792.380312078
Atomization free energy at 298.15 K (kcal/mol): -1642.249411337