Molecule SMILES: CC1N2C3C2C1(O)C3=O
Rotational constants A, B, C (GHz): 2.22628, 1.87057, 1.63492
Dipole moment mu (Debye): 1.1476
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 922.7594
Zero-point vibrational energy (Hartree): 0.12324
Internal energy at 0 K (Hartree): -437.836736
Internal energy at 298.15 K (Hartree): -437.828997
Enthalpy at 298.15 K (Hartree): -437.828053
Free energy at 298.15 K (Hartree): -437.868642
Heat capacity at 298.15 K (cal/mol K): 29.929
Atomization energy at 0 K (kcal/mol): -1594.609555566
Atomization energy at 298.15 K (kcal/mol): -1603.9738723731
Atomization enthalpy at 298.15 K (kcal/mol): -1612.863792376
Atomization free energy at 298.15 K (kcal/mol): -1484.8682716101