Molecule SMILES: CCCCCC1(C)CO1
Rotational constants A, B, C (GHz): 4.37133, 0.55936, 0.5398
Dipole moment mu (Debye): 1.6861
Isotropic polarizability alpha (Bohr^3): 90.23
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3457
Electronic spatial extent r2 (Bohr^2): 2191.1193
Zero-point vibrational energy (Hartree): 0.226721
Internal energy at 0 K (Hartree): -389.488496
Internal energy at 298.15 K (Hartree): -389.477395
Enthalpy at 298.15 K (Hartree): -389.476451
Free energy at 298.15 K (Hartree): -389.525699
Heat capacity at 298.15 K (cal/mol K): 40.121
Atomization energy at 0 K (kcal/mol): -2287.5043658571
Atomization energy at 298.15 K (kcal/mol): -2302.7572271201
Atomization enthalpy at 298.15 K (kcal/mol): -2316.984111168
Atomization free energy at 298.15 K (kcal/mol): -2121.481799691