Molecule SMILES: C1CC1N(CCO)C=O
Rotational constants A, B, C (GHz): 2.09369, 1.29679, 0.94022
Dipole moment mu (Debye): 4.0352
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1310.5969
Zero-point vibrational energy (Hartree): 0.169887
Internal energy at 0 K (Hartree): -440.28094
Internal energy at 298.15 K (Hartree): -440.271143
Enthalpy at 298.15 K (Hartree): -440.270198
Free energy at 298.15 K (Hartree): -440.316534
Heat capacity at 298.15 K (cal/mol K): 35.087
Atomization energy at 0 K (kcal/mol): -1872.666323574
Atomization energy at 298.15 K (kcal/mol): -1884.293437835
Atomization enthalpy at 298.15 K (kcal/mol): -1895.554714349
Atomization free energy at 298.15 K (kcal/mol): -1738.497369266