Molecule SMILES: Cc1cc([nH]c1)CCO
Rotational constants A, B, C (GHz): 5.0503, 0.7326, 0.67993
Dipole moment mu (Debye): 1.9905
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1688.8502
Zero-point vibrational energy (Hartree): 0.171005
Internal energy at 0 K (Hartree): -403.188069
Internal energy at 298.15 K (Hartree): -403.178268
Enthalpy at 298.15 K (Hartree): -403.177324
Free energy at 298.15 K (Hartree): -403.2236
Heat capacity at 298.15 K (cal/mol K): 35.321
Atomization energy at 0 K (kcal/mol): -1951.064787998
Atomization energy at 298.15 K (kcal/mol): -1962.6900197321
Atomization enthalpy at 298.15 K (kcal/mol): -1973.951923755
Atomization free energy at 298.15 K (kcal/mol): -1817.112324295