Molecule SMILES: O=CC1CNCC(=O)O1
Rotational constants A, B, C (GHz): 3.10392, 1.19337, 0.89893
Dipole moment mu (Debye): 2.3371
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1222.3799
Zero-point vibrational energy (Hartree): 0.124165
Internal energy at 0 K (Hartree): -475.050961
Internal energy at 298.15 K (Hartree): -475.042635
Enthalpy at 298.15 K (Hartree): -475.041691
Free energy at 298.15 K (Hartree): -475.085054
Heat capacity at 298.15 K (cal/mol K): 29.644
Atomization energy at 0 K (kcal/mol): -1592.361818328
Atomization energy at 298.15 K (kcal/mol): -1601.357159843
Atomization enthalpy at 298.15 K (kcal/mol): -1610.247079846
Atomization free energy at 298.15 K (kcal/mol): -1483.7368728831