Molecule SMILES: CCc1cc([nH]n1)O
Rotational constants A, B, C (GHz): 5.31762, 1.26452, 1.09257
Dipole moment mu (Debye): 2.6084
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1083.2568
Zero-point vibrational energy (Hartree): 0.131466
Internal energy at 0 K (Hartree): -379.948469
Internal energy at 298.15 K (Hartree): -379.940493
Enthalpy at 298.15 K (Hartree): -379.939549
Free energy at 298.15 K (Hartree): -379.981222
Heat capacity at 298.15 K (cal/mol K): 29.146
Atomization energy at 0 K (kcal/mol): -1556.300131116
Atomization energy at 298.15 K (kcal/mol): -1565.515100781
Atomization enthalpy at 298.15 K (kcal/mol): -1574.405648293
Atomization free energy at 298.15 K (kcal/mol): -1449.479901555