Molecule SMILES: O=CC1CNC(=O)O1
Rotational constants A, B, C (GHz): 4.73245, 1.49475, 1.32459
Dipole moment mu (Debye): 3.2891
Isotropic polarizability alpha (Bohr^3): 54.14
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 889.951
Zero-point vibrational energy (Hartree): 0.096024
Internal energy at 0 K (Hartree): -435.790242
Internal energy at 298.15 K (Hartree): -435.783232
Enthalpy at 298.15 K (Hartree): -435.782288
Free energy at 298.15 K (Hartree): -435.822224
Heat capacity at 298.15 K (cal/mol K): 24.601
Atomization energy at 0 K (kcal/mol): -1332.948970219
Atomization energy at 298.15 K (kcal/mol): -1340.103827837
Atomization enthalpy at 298.15 K (kcal/mol): -1347.215387334
Atomization free energy at 298.15 K (kcal/mol): -1245.4974334521