Molecule SMILES: OC12CC1NC=CC2=O
Rotational constants A, B, C (GHz): 2.47749, 1.96039, 1.26084
Dipole moment mu (Debye): 5.2631
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 970.6124
Zero-point vibrational energy (Hartree): 0.125579
Internal energy at 0 K (Hartree): -437.907747
Internal energy at 298.15 K (Hartree): -437.900287
Enthalpy at 298.15 K (Hartree): -437.899343
Free energy at 298.15 K (Hartree): -437.939259
Heat capacity at 298.15 K (cal/mol K): 29.847
Atomization energy at 0 K (kcal/mol): -1639.169597165
Atomization energy at 298.15 K (kcal/mol): -1648.7089889831
Atomization enthalpy at 298.15 K (kcal/mol): -1657.598908986
Atomization free energy at 298.15 K (kcal/mol): -1529.181074663