Molecule SMILES: CC(O)C1CNC(=O)C1
Rotational constants A, B, C (GHz): 3.56401, 0.97254, 0.79335
Dipole moment mu (Debye): 4.4655
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1423.3717
Zero-point vibrational energy (Hartree): 0.171209
Internal energy at 0 K (Hartree): -440.335744
Internal energy at 298.15 K (Hartree): -440.3264
Enthalpy at 298.15 K (Hartree): -440.325455
Free energy at 298.15 K (Hartree): -440.370116
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -1907.05632681
Atomization energy at 298.15 K (kcal/mol): -1918.967702648
Atomization enthalpy at 298.15 K (kcal/mol): -1930.228979162
Atomization free energy at 298.15 K (kcal/mol): -1772.120556504