Molecule SMILES: CCc1c(c(c[nH]1)O)C
Rotational constants A, B, C (GHz): 2.84722, 1.19254, 0.90754
Dipole moment mu (Debye): 1.9186
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1329.4617
Zero-point vibrational energy (Hartree): 0.169952
Internal energy at 0 K (Hartree): -403.192963
Internal energy at 298.15 K (Hartree): -403.182753
Enthalpy at 298.15 K (Hartree): -403.181809
Free energy at 298.15 K (Hartree): -403.228549
Heat capacity at 298.15 K (cal/mol K): 36.809
Atomization energy at 0 K (kcal/mol): -1954.1358170441
Atomization energy at 298.15 K (kcal/mol): -1965.5043975971
Atomization enthalpy at 298.15 K (kcal/mol): -1976.76630162
Atomization free energy at 298.15 K (kcal/mol): -1820.2178663361