Molecule SMILES: c1c(con1)CCCO
Rotational constants A, B, C (GHz): 5.51427, 0.63547, 0.60978
Dipole moment mu (Debye): 4.319
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1783.7373
Zero-point vibrational energy (Hartree): 0.147649
Internal energy at 0 K (Hartree): -439.072957
Internal energy at 298.15 K (Hartree): -439.063991
Enthalpy at 298.15 K (Hartree): -439.063047
Free energy at 298.15 K (Hartree): -439.108316
Heat capacity at 298.15 K (cal/mol K): 31.529
Atomization energy at 0 K (kcal/mol): -1742.497739141
Atomization energy at 298.15 K (kcal/mol): -1752.869207893
Atomization enthalpy at 298.15 K (kcal/mol): -1762.945119906
Atomization free energy at 298.15 K (kcal/mol): -1621.55228199