Molecule SMILES: c1c(c(no1)O)CCO
Rotational constants A, B, C (GHz): 3.31682, 0.98981, 0.80701
Dipole moment mu (Debye): 1.5929
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1358.4278
Zero-point vibrational energy (Hartree): 0.124322
Internal energy at 0 K (Hartree): -475.012138
Internal energy at 298.15 K (Hartree): -475.00359
Enthalpy at 298.15 K (Hartree): -475.002646
Free energy at 298.15 K (Hartree): -475.046198
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1568.0000364211
Atomization energy at 298.15 K (kcal/mol): -1576.856070938
Atomization enthalpy at 298.15 K (kcal/mol): -1585.745990941
Atomization free energy at 298.15 K (kcal/mol): -1459.3543831791