Molecule SMILES: CCCCC1CCOC1
Rotational constants A, B, C (GHz): 4.87655, 0.60671, 0.56181
Dipole moment mu (Debye): 1.7783
Isotropic polarizability alpha (Bohr^3): 89.63
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 2062.7185
Zero-point vibrational energy (Hartree): 0.229393
Internal energy at 0 K (Hartree): -389.507712
Internal energy at 298.15 K (Hartree): -389.497287
Enthalpy at 298.15 K (Hartree): -389.496343
Free energy at 298.15 K (Hartree): -389.544731
Heat capacity at 298.15 K (cal/mol K): 37.282
Atomization energy at 0 K (kcal/mol): -2299.5625788011
Atomization energy at 298.15 K (kcal/mol): -2315.2396361481
Atomization enthalpy at 298.15 K (kcal/mol): -2329.466520196
Atomization free energy at 298.15 K (kcal/mol): -2133.4245509791