Molecule SMILES: CCc1cccc(n1)O
Rotational constants A, B, C (GHz): 2.80065, 1.28264, 0.93564
Dipole moment mu (Debye): 1.0421
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1264.8048
Zero-point vibrational energy (Hartree): 0.149533
Internal energy at 0 K (Hartree): -402.033884
Internal energy at 298.15 K (Hartree): -402.025732
Enthalpy at 298.15 K (Hartree): -402.024787
Free energy at 298.15 K (Hartree): -402.067137
Heat capacity at 298.15 K (cal/mol K): 31.087
Atomization energy at 0 K (kcal/mol): -1854.6549327471
Atomization energy at 298.15 K (kcal/mol): -1865.5378213341
Atomization enthalpy at 298.15 K (kcal/mol): -1875.613105838
Atomization free energy at 298.15 K (kcal/mol): -1732.6439653141