Molecule SMILES: OC(CC=O)CN1CC1
Rotational constants A, B, C (GHz): 4.71209, 0.66125, 0.63938
Dipole moment mu (Debye): 4.3845
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1765.3594
Zero-point vibrational energy (Hartree): 0.168796
Internal energy at 0 K (Hartree): -440.257266
Internal energy at 298.15 K (Hartree): -440.24742
Enthalpy at 298.15 K (Hartree): -440.246476
Free energy at 298.15 K (Hartree): -440.293511
Heat capacity at 298.15 K (cal/mol K): 34.886
Atomization energy at 0 K (kcal/mol): -1857.8106755081
Atomization energy at 298.15 K (kcal/mol): -1869.407041828
Atomization enthalpy at 298.15 K (kcal/mol): -1880.668945851
Atomization free energy at 298.15 K (kcal/mol): -1724.050229559