Molecule SMILES: CCn1ccc(n1)CO
Rotational constants A, B, C (GHz): 4.49934, 0.88611, 0.78709
Dipole moment mu (Debye): 1.4672
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1484.9824
Zero-point vibrational energy (Hartree): 0.159883
Internal energy at 0 K (Hartree): -419.226895
Internal energy at 298.15 K (Hartree): -419.217588
Enthalpy at 298.15 K (Hartree): -419.216644
Free energy at 298.15 K (Hartree): -419.262428
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1826.8242810881
Atomization energy at 298.15 K (kcal/mol): -1837.870322015
Atomization enthalpy at 298.15 K (kcal/mol): -1848.539230033
Atomization free energy at 298.15 K (kcal/mol): -1699.2504463701