Molecule SMILES: Cc1c(onc1CO)C
Rotational constants A, B, C (GHz): 2.91458, 1.24642, 0.93356
Dipole moment mu (Debye): 2.3809
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1263.1971
Zero-point vibrational energy (Hartree): 0.14636
Internal energy at 0 K (Hartree): -439.093415
Internal energy at 298.15 K (Hartree): -439.083879
Enthalpy at 298.15 K (Hartree): -439.082934
Free energy at 298.15 K (Hartree): -439.128239
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1755.3353182631
Atomization energy at 298.15 K (kcal/mol): -1765.3491068851
Atomization enthalpy at 298.15 K (kcal/mol): -1775.4243913891
Atomization free energy at 298.15 K (kcal/mol): -1634.0541437971