Molecule SMILES: CC(=O)C1CNC(=O)O1
Rotational constants A, B, C (GHz): 3.06714, 1.28784, 1.03031
Dipole moment mu (Debye): 2.462
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1140.8041
Zero-point vibrational energy (Hartree): 0.124064
Internal energy at 0 K (Hartree): -475.093095
Internal energy at 298.15 K (Hartree): -475.08459
Enthalpy at 298.15 K (Hartree): -475.083646
Free energy at 298.15 K (Hartree): -475.127374
Heat capacity at 298.15 K (cal/mol K): 30.28
Atomization energy at 0 K (kcal/mol): -1618.8012825341
Atomization energy at 298.15 K (kcal/mol): -1627.6842999381
Atomization enthalpy at 298.15 K (kcal/mol): -1636.574219941
Atomization free energy at 298.15 K (kcal/mol): -1510.293053763