Molecule SMILES: CCc1cc([nH]c1)O
Rotational constants A, B, C (GHz): 5.04114, 1.24357, 1.06444
Dipole moment mu (Debye): 0.9465
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.1788
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1118.2608
Zero-point vibrational energy (Hartree): 0.142528
Internal energy at 0 K (Hartree): -363.902024
Internal energy at 298.15 K (Hartree): -363.893722
Enthalpy at 298.15 K (Hartree): -363.892777
Free energy at 298.15 K (Hartree): -363.934853
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1675.759646955
Atomization energy at 298.15 K (kcal/mol): -1685.6592289391
Atomization enthalpy at 298.15 K (kcal/mol): -1695.142144947
Atomization free energy at 298.15 K (kcal/mol): -1562.609734111