Molecule SMILES: Cc1c(c(c[nH]1)CO)O
Rotational constants A, B, C (GHz): 3.21072, 1.14976, 0.85585
Dipole moment mu (Debye): 1.7607
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.1789
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1325.0446
Zero-point vibrational energy (Hartree): 0.146158
Internal energy at 0 K (Hartree): -439.112112
Internal energy at 298.15 K (Hartree): -439.101909
Enthalpy at 298.15 K (Hartree): -439.100965
Free energy at 298.15 K (Hartree): -439.148476
Heat capacity at 298.15 K (cal/mol K): 35.607
Atomization energy at 0 K (kcal/mol): -1767.0678540361
Atomization energy at 298.15 K (kcal/mol): -1776.663094155
Atomization enthalpy at 298.15 K (kcal/mol): -1786.739006168
Atomization free energy at 298.15 K (kcal/mol): -1646.75304343