Molecule SMILES: Cn1ccc(c1)CCO
Rotational constants A, B, C (GHz): 5.03465, 0.73756, 0.68258
Dipole moment mu (Debye): 2.7082
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1675.9396
Zero-point vibrational energy (Hartree): 0.171087
Internal energy at 0 K (Hartree): -403.178493
Internal energy at 298.15 K (Hartree): -403.168772
Enthalpy at 298.15 K (Hartree): -403.167827
Free energy at 298.15 K (Hartree): -403.214207
Heat capacity at 298.15 K (cal/mol K): 34.651
Atomization energy at 0 K (kcal/mol): -1945.055761814
Atomization energy at 298.15 K (kcal/mol): -1956.7311942681
Atomization enthalpy at 298.15 K (kcal/mol): -1967.992470782
Atomization free energy at 298.15 K (kcal/mol): -1811.218132258