Molecule SMILES: Cc1cc(c[nH]1)CO
Rotational constants A, B, C (GHz): 6.3055, 1.16532, 1.01295
Dipole moment mu (Debye): 3.0255
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1150.3475
Zero-point vibrational energy (Hartree): 0.142888
Internal energy at 0 K (Hartree): -363.899911
Internal energy at 298.15 K (Hartree): -363.891603
Enthalpy at 298.15 K (Hartree): -363.890659
Free energy at 298.15 K (Hartree): -363.933005
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -1674.433720438
Atomization energy at 298.15 K (kcal/mol): -1684.329537368
Atomization enthalpy at 298.15 K (kcal/mol): -1693.813080885
Atomization free energy at 298.15 K (kcal/mol): -1561.450097479