Molecule SMILES: Cn1ccc(c1)CO
Rotational constants A, B, C (GHz): 4.66162, 1.33217, 1.06827
Dipole moment mu (Debye): 2.9779
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1097.4103
Zero-point vibrational energy (Hartree): 0.14297
Internal energy at 0 K (Hartree): -363.890041
Internal energy at 298.15 K (Hartree): -363.881806
Enthalpy at 298.15 K (Hartree): -363.880861
Free energy at 298.15 K (Hartree): -363.923335
Heat capacity at 298.15 K (cal/mol K): 29.547
Atomization energy at 0 K (kcal/mol): -1668.240206608
Atomization energy at 298.15 K (kcal/mol): -1678.181831695
Atomization enthalpy at 298.15 K (kcal/mol): -1687.664747703
Atomization free energy at 298.15 K (kcal/mol): -1555.382085449