Molecule SMILES: OC1CCCC(O)C1O
Rotational constants A, B, C (GHz): 2.24943, 1.51859, 1.0657
Dipole moment mu (Debye): 3.1904
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1176.9152
Zero-point vibrational energy (Hartree): 0.183691
Internal energy at 0 K (Hartree): -461.380931
Internal energy at 298.15 K (Hartree): -461.371953
Enthalpy at 298.15 K (Hartree): -461.371008
Free energy at 298.15 K (Hartree): -461.413899
Heat capacity at 298.15 K (cal/mol K): 35.591
Atomization energy at 0 K (kcal/mol): -1947.3398945741
Atomization energy at 298.15 K (kcal/mol): -1960.3694914501
Atomization enthalpy at 298.15 K (kcal/mol): -1972.2237639691
Atomization free energy at 298.15 K (kcal/mol): -1804.8897039931