Molecule SMILES: C1OC1C1CCCOC1
Rotational constants A, B, C (GHz): 3.49337, 1.08725, 0.93214
Dipole moment mu (Debye): 1.3099
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1305.1803
Zero-point vibrational energy (Hartree): 0.184463
Internal energy at 0 K (Hartree): -424.210216
Internal energy at 298.15 K (Hartree): -424.201972
Enthalpy at 298.15 K (Hartree): -424.201028
Free energy at 298.15 K (Hartree): -424.243435
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -1976.8905484021
Atomization energy at 298.15 K (kcal/mol): -1990.381364393
Atomization enthalpy at 298.15 K (kcal/mol): -2002.236264421
Atomization free energy at 298.15 K (kcal/mol): -1834.8538862521