Molecule SMILES: Cc1c[nH]c(n1)CCO
Rotational constants A, B, C (GHz): 4.43695, 0.78938, 0.71091
Dipole moment mu (Debye): 2.212
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1606.7562
Zero-point vibrational energy (Hartree): 0.159822
Internal energy at 0 K (Hartree): -419.253406
Internal energy at 298.15 K (Hartree): -419.24389
Enthalpy at 298.15 K (Hartree): -419.242946
Free energy at 298.15 K (Hartree): -419.289265
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -1843.460172187
Atomization energy at 298.15 K (kcal/mol): -1854.3750637331
Atomization enthalpy at 298.15 K (kcal/mol): -1865.043971751
Atomization free energy at 298.15 K (kcal/mol): -1716.0909054031