Molecule SMILES: Cc1cc([nH]c1)CO
Rotational constants A, B, C (GHz): 6.06009, 1.18299, 1.0403
Dipole moment mu (Debye): 0.7733
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1136.9757
Zero-point vibrational energy (Hartree): 0.143052
Internal energy at 0 K (Hartree): -363.901216
Internal energy at 298.15 K (Hartree): -363.892974
Enthalpy at 298.15 K (Hartree): -363.89203
Free energy at 298.15 K (Hartree): -363.934265
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -1675.252619683
Atomization energy at 298.15 K (kcal/mol): -1685.189852207
Atomization enthalpy at 298.15 K (kcal/mol): -1694.673395724
Atomization free energy at 298.15 K (kcal/mol): -1562.240758819