Molecule SMILES: OC12CNC1=CC(=O)C2
Rotational constants A, B, C (GHz): 3.27571, 1.42735, 1.18699
Dipole moment mu (Debye): 3.9975
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1032.9378
Zero-point vibrational energy (Hartree): 0.12507
Internal energy at 0 K (Hartree): -437.878822
Internal energy at 298.15 K (Hartree): -437.871284
Enthalpy at 298.15 K (Hartree): -437.87034
Free energy at 298.15 K (Hartree): -437.910621
Heat capacity at 298.15 K (cal/mol K): 29.675
Atomization energy at 0 K (kcal/mol): -1621.0188993401
Atomization energy at 298.15 K (kcal/mol): -1630.5093454561
Atomization enthalpy at 298.15 K (kcal/mol): -1639.399265459
Atomization free energy at 298.15 K (kcal/mol): -1511.210471921