Molecule SMILES: CC1COCCC(=O)N1
Rotational constants A, B, C (GHz): 2.21659, 1.56653, 1.11969
Dipole moment mu (Debye): 2.9788
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1148.3418
Zero-point vibrational energy (Hartree): 0.172631
Internal energy at 0 K (Hartree): -440.323266
Internal energy at 298.15 K (Hartree): -440.31459
Enthalpy at 298.15 K (Hartree): -440.313646
Free energy at 298.15 K (Hartree): -440.356649
Heat capacity at 298.15 K (cal/mol K): 33.052
Atomization energy at 0 K (kcal/mol): -1899.2262695081
Atomization energy at 298.15 K (kcal/mol): -1911.5568213581
Atomization enthalpy at 298.15 K (kcal/mol): -1922.818725381
Atomization free energy at 298.15 K (kcal/mol): -1763.669892801