Molecule SMILES: Cc1c(c[nH]c1O)O
Rotational constants A, B, C (GHz): 3.25844, 1.99711, 1.24791
Dipole moment mu (Debye): 2.0232
Isotropic polarizability alpha (Bohr^3): 63.51
HOMO energy (Hartree): -0.1695
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 916.6712
Zero-point vibrational energy (Hartree): 0.117221
Internal energy at 0 K (Hartree): -399.828273
Internal energy at 298.15 K (Hartree): -399.81922
Enthalpy at 298.15 K (Hartree): -399.818276
Free energy at 298.15 K (Hartree): -399.86267
Heat capacity at 298.15 K (cal/mol K): 31.31
Atomization energy at 0 K (kcal/mol): -1493.1469978471
Atomization energy at 298.15 K (kcal/mol): -1500.797587575
Atomization enthalpy at 298.15 K (kcal/mol): -1509.0951390821
Atomization free energy at 298.15 K (kcal/mol): -1394.095957215