Molecule SMILES: CCCC(C)COCC
Rotational constants A, B, C (GHz): 4.90733, 0.51623, 0.48783
Dipole moment mu (Debye): 0.8249
Isotropic polarizability alpha (Bohr^3): 94.87
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 2410.5752
Zero-point vibrational energy (Hartree): 0.249395
Internal energy at 0 K (Hartree): -390.701804
Internal energy at 298.15 K (Hartree): -390.689605
Enthalpy at 298.15 K (Hartree): -390.688661
Free energy at 298.15 K (Hartree): -390.740331
Heat capacity at 298.15 K (cal/mol K): 42.974
Atomization energy at 0 K (kcal/mol): -2421.014435715
Atomization energy at 298.15 K (kcal/mol): -2437.3553975841
Atomization enthalpy at 298.15 K (kcal/mol): -2452.768273642
Atomization free energy at 298.15 K (kcal/mol): -2242.4517296931