Molecule SMILES: CCCCCCC(C)O
Rotational constants A, B, C (GHz): 5.68005, 0.42414, 0.40741
Dipole moment mu (Debye): 1.3982
Isotropic polarizability alpha (Bohr^3): 94.6
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 2800.539
Zero-point vibrational energy (Hartree): 0.249714
Internal energy at 0 K (Hartree): -390.709835
Internal energy at 298.15 K (Hartree): -390.697658
Enthalpy at 298.15 K (Hartree): -390.696713
Free energy at 298.15 K (Hartree): -390.748445
Heat capacity at 298.15 K (cal/mol K): 43.43
Atomization energy at 0 K (kcal/mol): -2426.0539604941
Atomization energy at 298.15 K (kcal/mol): -2442.4087275611
Atomization enthalpy at 298.15 K (kcal/mol): -2457.82097611
Atomization free energy at 298.15 K (kcal/mol): -2247.5433377191