Molecule SMILES: Cc1cc(c(o1)C)CO
Rotational constants A, B, C (GHz): 2.4273, 1.24427, 0.86264
Dipole moment mu (Debye): 1.3798
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1365.8414
Zero-point vibrational energy (Hartree): 0.157669
Internal energy at 0 K (Hartree): -423.065661
Internal energy at 298.15 K (Hartree): -423.05586
Enthalpy at 298.15 K (Hartree): -423.054916
Free energy at 298.15 K (Hartree): -423.100913
Heat capacity at 298.15 K (cal/mol K): 34.843
Atomization energy at 0 K (kcal/mol): -1886.523604821
Atomization energy at 298.15 K (kcal/mol): -1897.2602838111
Atomization enthalpy at 298.15 K (kcal/mol): -1907.929191829
Atomization free energy at 298.15 K (kcal/mol): -1759.1336302401