Molecule SMILES: Cn1ccc(n1)CO
Rotational constants A, B, C (GHz): 6.08006, 1.26244, 1.08454
Dipole moment mu (Debye): 1.3965
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1078.7881
Zero-point vibrational energy (Hartree): 0.131266
Internal energy at 0 K (Hartree): -379.935272
Internal energy at 298.15 K (Hartree): -379.927087
Enthalpy at 298.15 K (Hartree): -379.926142
Free energy at 298.15 K (Hartree): -379.969173
Heat capacity at 298.15 K (cal/mol K): 28.365
Atomization energy at 0 K (kcal/mol): -1548.018894843
Atomization energy at 298.15 K (kcal/mol): -1557.102715127
Atomization enthalpy at 298.15 K (kcal/mol): -1565.99263513
Atomization free energy at 298.15 K (kcal/mol): -1441.919045614