Molecule SMILES: Cc1cc(c[nH]1)CCO
Rotational constants A, B, C (GHz): 4.64567, 0.74465, 0.67646
Dipole moment mu (Debye): 2.6907
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1684.8079
Zero-point vibrational energy (Hartree): 0.171005
Internal energy at 0 K (Hartree): -403.188445
Internal energy at 298.15 K (Hartree): -403.178646
Enthalpy at 298.15 K (Hartree): -403.177702
Free energy at 298.15 K (Hartree): -403.223955
Heat capacity at 298.15 K (cal/mol K): 35.305
Atomization energy at 0 K (kcal/mol): -1951.3007313821
Atomization energy at 298.15 K (kcal/mol): -1962.9272181341
Atomization enthalpy at 298.15 K (kcal/mol): -1974.189122157
Atomization free energy at 298.15 K (kcal/mol): -1817.3350899901