Molecule SMILES: OCC1C2CC1COC2
Rotational constants A, B, C (GHz): 3.28895, 1.17533, 1.08175
Dipole moment mu (Debye): 2.4476
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1202.2845
Zero-point vibrational energy (Hartree): 0.184576
Internal energy at 0 K (Hartree): -424.204689
Internal energy at 298.15 K (Hartree): -424.196453
Enthalpy at 298.15 K (Hartree): -424.195509
Free energy at 298.15 K (Hartree): -424.237528
Heat capacity at 298.15 K (cal/mol K): 32.062
Atomization energy at 0 K (kcal/mol): -1973.422306159
Atomization energy at 298.15 K (kcal/mol): -1986.9181422221
Atomization enthalpy at 298.15 K (kcal/mol): -1998.77304225
Atomization free energy at 298.15 K (kcal/mol): -1831.1471905891