Molecule SMILES: Cc1c(c[nH]n1)CCO
Rotational constants A, B, C (GHz): 3.08866, 0.98646, 0.79687
Dipole moment mu (Debye): 2.123
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1430.2644
Zero-point vibrational energy (Hartree): 0.159842
Internal energy at 0 K (Hartree): -419.231527
Internal energy at 298.15 K (Hartree): -419.222029
Enthalpy at 298.15 K (Hartree): -419.221085
Free energy at 298.15 K (Hartree): -419.266775
Heat capacity at 298.15 K (cal/mol K): 33.884
Atomization energy at 0 K (kcal/mol): -1829.730902776
Atomization energy at 298.15 K (kcal/mol): -1840.6570894841
Atomization enthalpy at 298.15 K (kcal/mol): -1851.325997502
Atomization free energy at 298.15 K (kcal/mol): -1701.978227993