Molecule SMILES: CC12C(O)C3C(C1O)N23
Rotational constants A, B, C (GHz): 1.94005, 1.84323, 1.83313
Dipole moment mu (Debye): 2.7341
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 946.6456
Zero-point vibrational energy (Hartree): 0.147691
Internal energy at 0 K (Hartree): -439.0315
Internal energy at 298.15 K (Hartree): -439.023444
Enthalpy at 298.15 K (Hartree): -439.0225
Free energy at 298.15 K (Hartree): -439.063492
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1716.4830985281
Atomization energy at 298.15 K (kcal/mol): -1727.42560047
Atomization enthalpy at 298.15 K (kcal/mol): -1737.501512483
Atomization free energy at 298.15 K (kcal/mol): -1593.424818574