Molecule SMILES: CCCCC(C)C1CO1
Rotational constants A, B, C (GHz): 4.48662, 0.59579, 0.56161
Dipole moment mu (Debye): 1.6445
Isotropic polarizability alpha (Bohr^3): 90.1
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3475
Electronic spatial extent r2 (Bohr^2): 2086.1279
Zero-point vibrational energy (Hartree): 0.227285
Internal energy at 0 K (Hartree): -389.480237
Internal energy at 298.15 K (Hartree): -389.469241
Enthalpy at 298.15 K (Hartree): -389.468297
Free energy at 298.15 K (Hartree): -389.517317
Heat capacity at 298.15 K (cal/mol K): 39.629
Atomization energy at 0 K (kcal/mol): -2282.3217690261
Atomization energy at 298.15 K (kcal/mol): -2297.6405187341
Atomization enthalpy at 298.15 K (kcal/mol): -2311.867402782
Atomization free energy at 298.15 K (kcal/mol): -2116.2220192531