Molecule SMILES: Cc1[nH]cc(n1)CCO
Rotational constants A, B, C (GHz): 4.32224, 0.79467, 0.70705
Dipole moment mu (Debye): 3.8246
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1605.1804
Zero-point vibrational energy (Hartree): 0.159772
Internal energy at 0 K (Hartree): -419.254143
Internal energy at 298.15 K (Hartree): -419.244616
Enthalpy at 298.15 K (Hartree): -419.243672
Free energy at 298.15 K (Hartree): -419.289617
Heat capacity at 298.15 K (cal/mol K): 33.965
Atomization energy at 0 K (kcal/mol): -1843.92264632
Atomization energy at 298.15 K (kcal/mol): -1854.8306352671
Atomization enthalpy at 298.15 K (kcal/mol): -1865.499543285
Atomization free energy at 298.15 K (kcal/mol): -1716.3117885711