Molecule SMILES: CCCC(CC)OC
Rotational constants A, B, C (GHz): 3.1524, 1.05922, 0.84411
Dipole moment mu (Debye): 0.9815
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1475.018
Zero-point vibrational energy (Hartree): 0.220813
Internal energy at 0 K (Hartree): -351.409304
Internal energy at 298.15 K (Hartree): -351.398339
Enthalpy at 298.15 K (Hartree): -351.397395
Free energy at 298.15 K (Hartree): -351.445852
Heat capacity at 298.15 K (cal/mol K): 38.346
Atomization energy at 0 K (kcal/mol): -2141.6587240771
Atomization energy at 298.15 K (kcal/mol): -2156.1077463111
Atomization enthalpy at 298.15 K (kcal/mol): -2169.742261863
Atomization free energy at 298.15 K (kcal/mol): -1984.3522579211