Molecule SMILES: CCc1c([nH]c(n1)C)O
Rotational constants A, B, C (GHz): 2.34675, 1.31121, 0.89068
Dipole moment mu (Debye): 2.326
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1342.0376
Zero-point vibrational energy (Hartree): 0.158699
Internal energy at 0 K (Hartree): -419.260746
Internal energy at 298.15 K (Hartree): -419.250943
Enthalpy at 298.15 K (Hartree): -419.249999
Free energy at 298.15 K (Hartree): -419.295761
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1848.066088247
Atomization energy at 298.15 K (kcal/mol): -1858.8008847101
Atomization enthalpy at 298.15 K (kcal/mol): -1869.4697927281
Atomization free energy at 298.15 K (kcal/mol): -1720.1672038671