Molecule SMILES: Cc1conc1OC=O
Rotational constants A, B, C (GHz): 3.22421, 1.16184, 0.8664
Dipole moment mu (Debye): 4.117
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1245.022
Zero-point vibrational energy (Hartree): 0.0997
Internal energy at 0 K (Hartree): -473.837745
Internal energy at 298.15 K (Hartree): -473.829513
Enthalpy at 298.15 K (Hartree): -473.828569
Free energy at 298.15 K (Hartree): -473.871597
Heat capacity at 298.15 K (cal/mol K): 28.364
Atomization energy at 0 K (kcal/mol): -1458.909479298
Atomization energy at 298.15 K (kcal/mol): -1466.1867011711
Atomization enthalpy at 298.15 K (kcal/mol): -1473.8906291641
Atomization free energy at 298.15 K (kcal/mol): -1363.504265956