Molecule SMILES: CCOC1CCCC1
Rotational constants A, B, C (GHz): 4.21227, 1.14245, 1.07149
Dipole moment mu (Debye): 0.8984
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1241.0349
Zero-point vibrational energy (Hartree): 0.201055
Internal energy at 0 K (Hartree): -350.220958
Internal energy at 298.15 K (Hartree): -350.212099
Enthalpy at 298.15 K (Hartree): -350.211155
Free energy at 298.15 K (Hartree): -350.255589
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -2023.812533877
Atomization energy at 298.15 K (kcal/mol): -2037.805984577
Atomization enthalpy at 298.15 K (kcal/mol): -2050.254508119
Atomization free energy at 298.15 K (kcal/mol): -1878.67409474