Molecule SMILES: CC(CO)N1CCC1=O
Rotational constants A, B, C (GHz): 2.43686, 1.42176, 1.02762
Dipole moment mu (Debye): 4.5775
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1212.0963
Zero-point vibrational energy (Hartree): 0.171257
Internal energy at 0 K (Hartree): -440.31343
Internal energy at 298.15 K (Hartree): -440.304307
Enthalpy at 298.15 K (Hartree): -440.303363
Free energy at 298.15 K (Hartree): -440.347608
Heat capacity at 298.15 K (cal/mol K): 33.805
Atomization energy at 0 K (kcal/mol): -1893.054090984
Atomization energy at 298.15 K (kcal/mol): -1905.104146311
Atomization enthalpy at 298.15 K (kcal/mol): -1916.366050334
Atomization free energy at 298.15 K (kcal/mol): -1757.996583932