Molecule SMILES: COc1nc(on1)C=O
Rotational constants A, B, C (GHz): 7.13873, 0.90792, 0.80961
Dipole moment mu (Debye): 2.7928
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.0991
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1319.9971
Zero-point vibrational energy (Hartree): 0.088441
Internal energy at 0 K (Hartree): -489.876979
Internal energy at 298.15 K (Hartree): -489.869071
Enthalpy at 298.15 K (Hartree): -489.868126
Free energy at 298.15 K (Hartree): -489.910057
Heat capacity at 298.15 K (cal/mol K): 27.041
Atomization energy at 0 K (kcal/mol): -1334.9249960601
Atomization energy at 298.15 K (kcal/mol): -1341.516350596
Atomization enthalpy at 298.15 K (kcal/mol): -1348.626655075
Atomization free energy at 298.15 K (kcal/mol): -1245.411464719