Molecule SMILES: Cc1cc(c(n1C)O)O
Rotational constants A, B, C (GHz): 2.48671, 1.52446, 0.9584
Dipole moment mu (Debye): 1.315
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.1652
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1206.8716
Zero-point vibrational energy (Hartree): 0.145959
Internal energy at 0 K (Hartree): -439.113783
Internal energy at 298.15 K (Hartree): -439.10382
Enthalpy at 298.15 K (Hartree): -439.102876
Free energy at 298.15 K (Hartree): -439.148528
Heat capacity at 298.15 K (cal/mol K): 35.704
Atomization energy at 0 K (kcal/mol): -1768.1164215751
Atomization energy at 298.15 K (kcal/mol): -1777.862263854
Atomization enthalpy at 298.15 K (kcal/mol): -1787.938175867
Atomization free energy at 298.15 K (kcal/mol): -1646.785673898