Molecule SMILES: Cc1cc(no1)CCO
Rotational constants A, B, C (GHz): 6.71416, 0.72859, 0.66539
Dipole moment mu (Debye): 1.7898
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1658.4674
Zero-point vibrational energy (Hartree): 0.146555
Internal energy at 0 K (Hartree): -439.08848
Internal energy at 298.15 K (Hartree): -439.079083
Enthalpy at 298.15 K (Hartree): -439.078139
Free energy at 298.15 K (Hartree): -439.123846
Heat capacity at 298.15 K (cal/mol K): 32.891
Atomization energy at 0 K (kcal/mol): -1752.2385613481
Atomization energy at 298.15 K (kcal/mol): -1762.3395737211
Atomization enthalpy at 298.15 K (kcal/mol): -1772.4154857341
Atomization free energy at 298.15 K (kcal/mol): -1631.2974967601