Molecule SMILES: CCC(C)CCCCO
Rotational constants A, B, C (GHz): 5.14603, 0.45193, 0.43164
Dipole moment mu (Debye): 1.3257
Isotropic polarizability alpha (Bohr^3): 93.9
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 2617.6795
Zero-point vibrational energy (Hartree): 0.249772
Internal energy at 0 K (Hartree): -390.701604
Internal energy at 298.15 K (Hartree): -390.689277
Enthalpy at 298.15 K (Hartree): -390.688333
Free energy at 298.15 K (Hartree): -390.740631
Heat capacity at 298.15 K (cal/mol K): 43.438
Atomization energy at 0 K (kcal/mol): -2420.888933915
Atomization energy at 298.15 K (kcal/mol): -2437.1495746321
Atomization enthalpy at 298.15 K (kcal/mol): -2452.56245069
Atomization free energy at 298.15 K (kcal/mol): -2242.6399823931