Molecule SMILES: CC1C(O)C2C(CO)N12
Rotational constants A, B, C (GHz): 2.23674, 1.46264, 1.36556
Dipole moment mu (Debye): 3.3728
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1089.9634
Zero-point vibrational energy (Hartree): 0.170568
Internal energy at 0 K (Hartree): -440.221065
Internal energy at 298.15 K (Hartree): -440.211777
Enthalpy at 298.15 K (Hartree): -440.210833
Free energy at 298.15 K (Hartree): -440.25511
Heat capacity at 298.15 K (cal/mol K): 34.796
Atomization energy at 0 K (kcal/mol): -1835.0942221991
Atomization energy at 298.15 K (kcal/mol): -1847.040738541
Atomization enthalpy at 298.15 K (kcal/mol): -1858.302642564
Atomization free energy at 298.15 K (kcal/mol): -1699.95325645