Molecule SMILES: CC12CNC(C=O)C1O2
Rotational constants A, B, C (GHz): 3.84261, 1.11891, 0.9748
Dipole moment mu (Debye): 3.9851
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1226.4015
Zero-point vibrational energy (Hartree): 0.146524
Internal energy at 0 K (Hartree): -439.076368
Internal energy at 298.15 K (Hartree): -439.06774
Enthalpy at 298.15 K (Hartree): -439.066796
Free energy at 298.15 K (Hartree): -439.11007
Heat capacity at 298.15 K (cal/mol K): 31.852
Atomization energy at 0 K (kcal/mol): -1744.63817234
Atomization energy at 298.15 K (kcal/mol): -1755.2217391341
Atomization enthalpy at 298.15 K (kcal/mol): -1765.297651147
Atomization free energy at 298.15 K (kcal/mol): -1622.652932776