Molecule SMILES: Cc1c(c[nH]n1)CO
Rotational constants A, B, C (GHz): 3.32584, 1.75881, 1.16714
Dipole moment mu (Debye): 1.8482
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 991.057
Zero-point vibrational energy (Hartree): 0.131289
Internal energy at 0 K (Hartree): -379.941396
Internal energy at 298.15 K (Hartree): -379.933202
Enthalpy at 298.15 K (Hartree): -379.932258
Free energy at 298.15 K (Hartree): -379.974793
Heat capacity at 298.15 K (cal/mol K): 29.013
Atomization energy at 0 K (kcal/mol): -1551.861759959
Atomization energy at 298.15 K (kcal/mol): -1560.939932662
Atomization enthalpy at 298.15 K (kcal/mol): -1569.830480174
Atomization free energy at 298.15 K (kcal/mol): -1445.445646194