Molecule SMILES: CCC(O)C1CN1C
Rotational constants A, B, C (GHz): 3.8186, 1.20439, 1.04138
Dipole moment mu (Debye): 1.3295
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1220.0793
Zero-point vibrational energy (Hartree): 0.186845
Internal energy at 0 K (Hartree): -366.230036
Internal energy at 298.15 K (Hartree): -366.220364
Enthalpy at 298.15 K (Hartree): -366.219419
Free energy at 298.15 K (Hartree): -366.264393
Heat capacity at 298.15 K (cal/mol K): 35.104
Atomization energy at 0 K (kcal/mol): -1880.904889235
Atomization energy at 298.15 K (kcal/mol): -1893.498994865
Atomization enthalpy at 298.15 K (kcal/mol): -1905.353894893
Atomization free energy at 298.15 K (kcal/mol): -1741.971886599