Molecule SMILES: CC1N(C)CC1(O)C=O
Rotational constants A, B, C (GHz): 2.14878, 1.33722, 1.16855
Dipole moment mu (Debye): 2.2595
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1199.6945
Zero-point vibrational energy (Hartree): 0.167631
Internal energy at 0 K (Hartree): -440.269635
Internal energy at 298.15 K (Hartree): -440.259635
Enthalpy at 298.15 K (Hartree): -440.258691
Free energy at 298.15 K (Hartree): -440.304479
Heat capacity at 298.15 K (cal/mol K): 36.41
Atomization energy at 0 K (kcal/mol): -1865.572334329
Atomization energy at 298.15 K (kcal/mol): -1877.0720642631
Atomization enthalpy at 298.15 K (kcal/mol): -1888.333968286
Atomization free energy at 298.15 K (kcal/mol): -1730.9327482711