Molecule SMILES: CN1CC(=O)CCC1=O
Rotational constants A, B, C (GHz): 2.8325, 1.36754, 0.96808
Dipole moment mu (Debye): 1.1141
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1189.8957
Zero-point vibrational energy (Hartree): 0.147917
Internal energy at 0 K (Hartree): -439.148936
Internal energy at 298.15 K (Hartree): -439.140229
Enthalpy at 298.15 K (Hartree): -439.139285
Free energy at 298.15 K (Hartree): -439.182919
Heat capacity at 298.15 K (cal/mol K): 31.618
Atomization energy at 0 K (kcal/mol): -1790.175245452
Atomization energy at 298.15 K (kcal/mol): -1800.709239035
Atomization enthalpy at 298.15 K (kcal/mol): -1810.785151048
Atomization free energy at 298.15 K (kcal/mol): -1668.366335917