Molecule SMILES: Cc1c[nH]cc1CO
Rotational constants A, B, C (GHz): 3.14715, 1.78002, 1.15322
Dipole moment mu (Debye): 0.3657
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1015.7961
Zero-point vibrational energy (Hartree): 0.14248
Internal energy at 0 K (Hartree): -363.895693
Internal energy at 298.15 K (Hartree): -363.887232
Enthalpy at 298.15 K (Hartree): -363.886288
Free energy at 298.15 K (Hartree): -363.92914
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1671.786887476
Atomization energy at 298.15 K (kcal/mol): -1681.586695529
Atomization enthalpy at 298.15 K (kcal/mol): -1691.070239046
Atomization free energy at 298.15 K (kcal/mol): -1559.024775194