Molecule SMILES: CC1C2NC1C2(O)C=O
Rotational constants A, B, C (GHz): 3.22625, 1.34542, 1.07924
Dipole moment mu (Debye): 2.3254
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1133.6725
Zero-point vibrational energy (Hartree): 0.146098
Internal energy at 0 K (Hartree): -439.01327
Internal energy at 298.15 K (Hartree): -439.004634
Enthalpy at 298.15 K (Hartree): -439.00369
Free energy at 298.15 K (Hartree): -439.046382
Heat capacity at 298.15 K (cal/mol K): 32.72
Atomization energy at 0 K (kcal/mol): -1705.043609458
Atomization energy at 298.15 K (kcal/mol): -1715.6221561801
Atomization enthalpy at 298.15 K (kcal/mol): -1725.698068193
Atomization free energy at 298.15 K (kcal/mol): -1582.688139584