Molecule SMILES: OCC1(CC=O)CN1
Rotational constants A, B, C (GHz): 2.75684, 1.91435, 1.3809
Dipole moment mu (Debye): 3.4742
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 930.416
Zero-point vibrational energy (Hartree): 0.141407
Internal energy at 0 K (Hartree): -400.977205
Internal energy at 298.15 K (Hartree): -400.969042
Enthalpy at 298.15 K (Hartree): -400.968098
Free energy at 298.15 K (Hartree): -401.009977
Heat capacity at 298.15 K (cal/mol K): 29.807
Atomization energy at 0 K (kcal/mol): -1586.2605483211
Atomization energy at 298.15 K (kcal/mol): -1596.2467265471
Atomization enthalpy at 298.15 K (kcal/mol): -1605.730270064
Atomization free energy at 298.15 K (kcal/mol): -1472.818843792