Molecule SMILES: c1conc1CCCO
Rotational constants A, B, C (GHz): 5.59405, 0.65154, 0.6213
Dipole moment mu (Debye): 2.8138
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1756.5038
Zero-point vibrational energy (Hartree): 0.147567
Internal energy at 0 K (Hartree): -439.076811
Internal energy at 298.15 K (Hartree): -439.067855
Enthalpy at 298.15 K (Hartree): -439.06691
Free energy at 298.15 K (Hartree): -439.112087
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -1744.9161588271
Atomization energy at 298.15 K (kcal/mol): -1755.293902669
Atomization enthalpy at 298.15 K (kcal/mol): -1765.369187173
Atomization free energy at 298.15 K (kcal/mol): -1623.9186184291