Molecule SMILES: CC1NC(=O)CC11CO1
Rotational constants A, B, C (GHz): 2.59321, 1.45585, 1.08672
Dipole moment mu (Debye): 4.1356
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1131.2576
Zero-point vibrational energy (Hartree): 0.147595
Internal energy at 0 K (Hartree): -439.115186
Internal energy at 298.15 K (Hartree): -439.10682
Enthalpy at 298.15 K (Hartree): -439.105875
Free energy at 298.15 K (Hartree): -439.148417
Heat capacity at 298.15 K (cal/mol K): 31.791
Atomization energy at 0 K (kcal/mol): -1768.996816702
Atomization energy at 298.15 K (kcal/mol): -1779.744790854
Atomization enthalpy at 298.15 K (kcal/mol): -1789.820075358
Atomization free energy at 298.15 K (kcal/mol): -1646.716020399