Molecule SMILES: CCCC(C)C(O)CC
Rotational constants A, B, C (GHz): 3.26025, 0.69501, 0.60406
Dipole moment mu (Debye): 1.4062
Isotropic polarizability alpha (Bohr^3): 93.35
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1995.2464
Zero-point vibrational energy (Hartree): 0.249551
Internal energy at 0 K (Hartree): -390.707454
Internal energy at 298.15 K (Hartree): -390.69533
Enthalpy at 298.15 K (Hartree): -390.694385
Free energy at 298.15 K (Hartree): -390.745252
Heat capacity at 298.15 K (cal/mol K): 44.049
Atomization energy at 0 K (kcal/mol): -2424.559861565
Atomization energy at 298.15 K (kcal/mol): -2440.9478866091
Atomization enthalpy at 298.15 K (kcal/mol): -2456.360135158
Atomization free energy at 298.15 K (kcal/mol): -2245.5397014821