Molecule SMILES: CCCC(C)(C)CCO
Rotational constants A, B, C (GHz): 3.07552, 0.67677, 0.64221
Dipole moment mu (Debye): 1.3593
Isotropic polarizability alpha (Bohr^3): 92.9
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1933.163
Zero-point vibrational energy (Hartree): 0.249307
Internal energy at 0 K (Hartree): -390.698541
Internal energy at 298.15 K (Hartree): -390.686261
Enthalpy at 298.15 K (Hartree): -390.685317
Free energy at 298.15 K (Hartree): -390.736922
Heat capacity at 298.15 K (cal/mol K): 44.42
Atomization energy at 0 K (kcal/mol): -2418.966873848
Atomization energy at 298.15 K (kcal/mol): -2435.2570074881
Atomization enthalpy at 298.15 K (kcal/mol): -2450.669883546
Atomization free energy at 298.15 K (kcal/mol): -2240.3125515121