Molecule SMILES: Cc1conc1CO
Rotational constants A, B, C (GHz): 3.19963, 1.88148, 1.27678
Dipole moment mu (Debye): 2.0634
Isotropic polarizability alpha (Bohr^3): 62.75
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 927.3174
Zero-point vibrational energy (Hartree): 0.118885
Internal energy at 0 K (Hartree): -399.79395
Internal energy at 298.15 K (Hartree): -399.786194
Enthalpy at 298.15 K (Hartree): -399.78525
Free energy at 298.15 K (Hartree): -399.826409
Heat capacity at 298.15 K (cal/mol K): 27.626
Atomization energy at 0 K (kcal/mol): -1471.60900644
Atomization energy at 298.15 K (kcal/mol): -1480.073475341
Atomization enthalpy at 298.15 K (kcal/mol): -1488.371026848
Atomization free energy at 298.15 K (kcal/mol): -1371.341853366