Molecule SMILES: Cc1cc(on1)CCO
Rotational constants A, B, C (GHz): 5.87007, 0.74185, 0.69538
Dipole moment mu (Debye): 2.446
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1624.9448
Zero-point vibrational energy (Hartree): 0.146788
Internal energy at 0 K (Hartree): -439.088722
Internal energy at 298.15 K (Hartree): -439.079413
Enthalpy at 298.15 K (Hartree): -439.078469
Free energy at 298.15 K (Hartree): -439.123837
Heat capacity at 298.15 K (cal/mol K): 32.789
Atomization energy at 0 K (kcal/mol): -1752.3904185261
Atomization energy at 298.15 K (kcal/mol): -1762.546651691
Atomization enthalpy at 298.15 K (kcal/mol): -1772.622563704
Atomization free energy at 298.15 K (kcal/mol): -1631.291849179