Molecule SMILES: CCC(O)CN1CC1
Rotational constants A, B, C (GHz): 5.62374, 0.97651, 0.88438
Dipole moment mu (Debye): 2.0979
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1363.6114
Zero-point vibrational energy (Hartree): 0.187278
Internal energy at 0 K (Hartree): -366.230166
Internal energy at 298.15 K (Hartree): -366.220755
Enthalpy at 298.15 K (Hartree): -366.219811
Free energy at 298.15 K (Hartree): -366.264518
Heat capacity at 298.15 K (cal/mol K): 34.284
Atomization energy at 0 K (kcal/mol): -1880.9864654051
Atomization energy at 298.15 K (kcal/mol): -1893.744350884
Atomization enthalpy at 298.15 K (kcal/mol): -1905.599878421
Atomization free energy at 298.15 K (kcal/mol): -1742.050325224