Molecule SMILES: OC1CCCCOC1
Rotational constants A, B, C (GHz): 2.97457, 1.80229, 1.23018
Dipole moment mu (Debye): 0.4679
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1011.6748
Zero-point vibrational energy (Hartree): 0.17884
Internal energy at 0 K (Hartree): -386.139407
Internal energy at 298.15 K (Hartree): -386.131368
Enthalpy at 298.15 K (Hartree): -386.130424
Free energy at 298.15 K (Hartree): -386.171782
Heat capacity at 298.15 K (cal/mol K): 30.744
Atomization energy at 0 K (kcal/mol): -1836.3053145691
Atomization energy at 298.15 K (kcal/mol): -1849.0355896521
Atomization enthalpy at 298.15 K (kcal/mol): -1860.298121184
Atomization free energy at 298.15 K (kcal/mol): -1702.8661532281