Molecule SMILES: CCCCCC(C)(C)O
Rotational constants A, B, C (GHz): 3.85878, 0.54968, 0.54133
Dipole moment mu (Debye): 1.2585
Isotropic polarizability alpha (Bohr^3): 93.5
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 2256.6597
Zero-point vibrational energy (Hartree): 0.248801
Internal energy at 0 K (Hartree): -390.713036
Internal energy at 298.15 K (Hartree): -390.700883
Enthalpy at 298.15 K (Hartree): -390.699939
Free energy at 298.15 K (Hartree): -390.750727
Heat capacity at 298.15 K (cal/mol K): 44.563
Atomization energy at 0 K (kcal/mol): -2428.0626168031
Atomization energy at 298.15 K (kcal/mol): -2444.4324440861
Atomization enthalpy at 298.15 K (kcal/mol): -2459.845320144
Atomization free energy at 298.15 K (kcal/mol): -2248.9753132571