Molecule SMILES: CC(C)C12CCCC1O2
Rotational constants A, B, C (GHz): 2.92019, 1.17316, 1.14526
Dipole moment mu (Debye): 1.7163
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1258.333
Zero-point vibrational energy (Hartree): 0.206009
Internal energy at 0 K (Hartree): -388.304811
Internal energy at 298.15 K (Hartree): -388.295577
Enthalpy at 298.15 K (Hartree): -388.294633
Free energy at 298.15 K (Hartree): -388.338611
Heat capacity at 298.15 K (cal/mol K): 35.82
Atomization energy at 0 K (kcal/mol): -2172.582995106
Atomization energy at 298.15 K (kcal/mol): -2187.2303101841
Atomization enthalpy at 298.15 K (kcal/mol): -2200.271202222
Atomization free energy at 298.15 K (kcal/mol): -2017.7959775851