Molecule SMILES: Cc1c(con1)CCO
Rotational constants A, B, C (GHz): 3.10112, 0.98399, 0.79544
Dipole moment mu (Debye): 2.8977
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1414.8892
Zero-point vibrational energy (Hartree): 0.146821
Internal energy at 0 K (Hartree): -439.083161
Internal energy at 298.15 K (Hartree): -439.073896
Enthalpy at 298.15 K (Hartree): -439.072952
Free energy at 298.15 K (Hartree): -439.118249
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -1748.9008409771
Atomization energy at 298.15 K (kcal/mol): -1759.084684538
Atomization enthalpy at 298.15 K (kcal/mol): -1769.160596551
Atomization free energy at 298.15 K (kcal/mol): -1627.785328887