Molecule SMILES: CCCc1cc(n[nH]1)O
Rotational constants A, B, C (GHz): 5.31833, 0.74373, 0.69414
Dipole moment mu (Debye): 2.5307
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1652.7441
Zero-point vibrational energy (Hartree): 0.160214
Internal energy at 0 K (Hartree): -419.242704
Internal energy at 298.15 K (Hartree): -419.233479
Enthalpy at 298.15 K (Hartree): -419.232534
Free energy at 298.15 K (Hartree): -419.277787
Heat capacity at 298.15 K (cal/mol K): 33.728
Atomization energy at 0 K (kcal/mol): -1836.7445708691
Atomization energy at 298.15 K (kcal/mol): -1847.8420675341
Atomization enthalpy at 298.15 K (kcal/mol): -1858.510348043
Atomization free energy at 298.15 K (kcal/mol): -1708.8883571011