Molecule SMILES: CCCC1(C)CCOC1
Rotational constants A, B, C (GHz): 3.20409, 0.86966, 0.85932
Dipole moment mu (Debye): 1.4798
Isotropic polarizability alpha (Bohr^3): 88.28
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1553.1567
Zero-point vibrational energy (Hartree): 0.229054
Internal energy at 0 K (Hartree): -389.507031
Internal energy at 298.15 K (Hartree): -389.496757
Enthalpy at 298.15 K (Hartree): -389.495813
Free energy at 298.15 K (Hartree): -389.543142
Heat capacity at 298.15 K (cal/mol K): 38.171
Atomization energy at 0 K (kcal/mol): -2299.135245172
Atomization energy at 298.15 K (kcal/mol): -2314.9070563781
Atomization enthalpy at 298.15 K (kcal/mol): -2329.133940426
Atomization free energy at 298.15 K (kcal/mol): -2132.4274391781