Molecule SMILES: CC1NC1CC(=O)C=O
Rotational constants A, B, C (GHz): 3.1168, 0.88252, 0.73107
Dipole moment mu (Debye): 2.002
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0943
HOMO-LUMO gap (Hartree): 0.1509
Electronic spatial extent r2 (Bohr^2): 1532.198
Zero-point vibrational energy (Hartree): 0.144764
Internal energy at 0 K (Hartree): -439.078507
Internal energy at 298.15 K (Hartree): -439.068736
Enthalpy at 298.15 K (Hartree): -439.067792
Free energy at 298.15 K (Hartree): -439.115022
Heat capacity at 298.15 K (cal/mol K): 33.792
Atomization energy at 0 K (kcal/mol): -1745.980414091
Atomization energy at 298.15 K (kcal/mol): -1755.8467380981
Atomization enthalpy at 298.15 K (kcal/mol): -1765.922650111
Atomization free energy at 298.15 K (kcal/mol): -1625.760357344