Molecule SMILES: CC(C)n1ccc(n1)O
Rotational constants A, B, C (GHz): 3.77275, 1.05046, 0.90727
Dipole moment mu (Debye): 2.4771
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1325.6073
Zero-point vibrational energy (Hartree): 0.159835
Internal energy at 0 K (Hartree): -419.239918
Internal energy at 298.15 K (Hartree): -419.230995
Enthalpy at 298.15 K (Hartree): -419.230051
Free energy at 298.15 K (Hartree): -419.274006
Heat capacity at 298.15 K (cal/mol K): 33.636
Atomization energy at 0 K (kcal/mol): -1834.996330795
Atomization energy at 298.15 K (kcal/mol): -1846.2833351781
Atomization enthalpy at 298.15 K (kcal/mol): -1856.952243196
Atomization free energy at 298.15 K (kcal/mol): -1706.515745572