Molecule SMILES: Cc1c(nco1)C=O
Rotational constants A, B, C (GHz): 3.52045, 1.88714, 1.23803
Dipole moment mu (Debye): 4.9414
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 905.2027
Zero-point vibrational energy (Hartree): 0.095439
Internal energy at 0 K (Hartree): -398.647007
Internal energy at 298.15 K (Hartree): -398.639914
Enthalpy at 298.15 K (Hartree): -398.63897
Free energy at 298.15 K (Hartree): -398.678685
Heat capacity at 298.15 K (cal/mol K): 24.819
Atomization energy at 0 K (kcal/mol): -1379.743571367
Atomization energy at 298.15 K (kcal/mol): -1386.846973247
Atomization enthalpy at 298.15 K (kcal/mol): -1393.958532744
Atomization free energy at 298.15 K (kcal/mol): -1292.357295536