Molecule SMILES: CC1C(CO)N1CC=O
Rotational constants A, B, C (GHz): 2.15478, 1.37016, 0.97134
Dipole moment mu (Debye): 3.8806
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1263.163
Zero-point vibrational energy (Hartree): 0.169052
Internal energy at 0 K (Hartree): -440.251162
Internal energy at 298.15 K (Hartree): -440.241376
Enthalpy at 298.15 K (Hartree): -440.240432
Free energy at 298.15 K (Hartree): -440.285948
Heat capacity at 298.15 K (cal/mol K): 35.441
Atomization energy at 0 K (kcal/mol): -1853.9803605721
Atomization energy at 298.15 K (kcal/mol): -1865.614377432
Atomization enthalpy at 298.15 K (kcal/mol): -1876.876281455
Atomization free energy at 298.15 K (kcal/mol): -1719.3043789921