Molecule SMILES: CCCCC1COC1
Rotational constants A, B, C (GHz): 6.53155, 0.74788, 0.71025
Dipole moment mu (Debye): 1.9953
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1649.2123
Zero-point vibrational energy (Hartree): 0.199955
Internal energy at 0 K (Hartree): -350.191272
Internal energy at 298.15 K (Hartree): -350.181874
Enthalpy at 298.15 K (Hartree): -350.180929
Free energy at 298.15 K (Hartree): -350.22674
Heat capacity at 298.15 K (cal/mol K): 33.035
Atomization energy at 0 K (kcal/mol): -2005.1843017031
Atomization energy at 298.15 K (kcal/mol): -2018.8395250521
Atomization enthalpy at 298.15 K (kcal/mol): -2031.287421085
Atomization free energy at 298.15 K (kcal/mol): -1860.5710875991