Molecule SMILES: CC1C(O)C2(CO)CN12
Rotational constants A, B, C (GHz): 2.94658, 1.24636, 1.04552
Dipole moment mu (Debye): 1.9801
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1213.2661
Zero-point vibrational energy (Hartree): 0.169595
Internal energy at 0 K (Hartree): -440.230681
Internal energy at 298.15 K (Hartree): -440.221038
Enthalpy at 298.15 K (Hartree): -440.220094
Free energy at 298.15 K (Hartree): -440.265169
Heat capacity at 298.15 K (cal/mol K): 35.671
Atomization energy at 0 K (kcal/mol): -1841.1283487431
Atomization energy at 298.15 K (kcal/mol): -1852.8520993901
Atomization enthalpy at 298.15 K (kcal/mol): -1864.114003413
Atomization free energy at 298.15 K (kcal/mol): -1706.265369481