Molecule SMILES: CCc1c(c(c[nH]1)C)O
Rotational constants A, B, C (GHz): 2.96409, 1.17653, 0.9049
Dipole moment mu (Debye): 1.4731
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.177
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1348.8912
Zero-point vibrational energy (Hartree): 0.169968
Internal energy at 0 K (Hartree): -403.193969
Internal energy at 298.15 K (Hartree): -403.183725
Enthalpy at 298.15 K (Hartree): -403.182781
Free energy at 298.15 K (Hartree): -403.229524
Heat capacity at 298.15 K (cal/mol K): 36.798
Atomization energy at 0 K (kcal/mol): -1954.767091098
Atomization energy at 298.15 K (kcal/mol): -1966.114336345
Atomization enthalpy at 298.15 K (kcal/mol): -1977.376240368
Atomization free energy at 298.15 K (kcal/mol): -1820.8296876111