Molecule SMILES: OCCCC1CC2OC12
Rotational constants A, B, C (GHz): 4.9928, 0.65093, 0.62755
Dipole moment mu (Debye): 1.0036
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1797.3126
Zero-point vibrational energy (Hartree): 0.181541
Internal energy at 0 K (Hartree): -424.17955
Internal energy at 298.15 K (Hartree): -424.170135
Enthalpy at 298.15 K (Hartree): -424.169191
Free energy at 298.15 K (Hartree): -424.214825
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -1957.6473574081
Atomization energy at 298.15 K (kcal/mol): -1970.4033603601
Atomization enthalpy at 298.15 K (kcal/mol): -1982.258260388
Atomization free energy at 298.15 K (kcal/mol): -1816.9008537621