Molecule SMILES: Cc1c([nH]c(c1O)C)C
Rotational constants A, B, C (GHz): 2.24244, 1.53536, 0.9272
Dipole moment mu (Debye): 1.721
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.1698
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1289.9231
Zero-point vibrational energy (Hartree): 0.168429
Internal energy at 0 K (Hartree): -403.201269
Internal energy at 298.15 K (Hartree): -403.190236
Enthalpy at 298.15 K (Hartree): -403.189291
Free energy at 298.15 K (Hartree): -403.238208
Heat capacity at 298.15 K (cal/mol K): 38.074
Atomization energy at 0 K (kcal/mol): -1959.3479067981
Atomization energy at 298.15 K (kcal/mol): -1970.2000474441
Atomization enthalpy at 298.15 K (kcal/mol): -1981.461323958
Atomization free energy at 298.15 K (kcal/mol): -1826.278975767