Molecule SMILES: Cc1c[nH]c(n1)CO
Rotational constants A, B, C (GHz): 6.4383, 1.25835, 1.072
Dipole moment mu (Debye): 2.9029
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1084.7783
Zero-point vibrational energy (Hartree): 0.131241
Internal energy at 0 K (Hartree): -379.963948
Internal energy at 298.15 K (Hartree): -379.955772
Enthalpy at 298.15 K (Hartree): -379.954828
Free energy at 298.15 K (Hartree): -379.997011
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1566.0133429271
Atomization energy at 298.15 K (kcal/mol): -1575.1028107921
Atomization enthalpy at 298.15 K (kcal/mol): -1583.993358304
Atomization free energy at 298.15 K (kcal/mol): -1459.387641156