Molecule SMILES: CC1OCCCC1CO
Rotational constants A, B, C (GHz): 2.46564, 1.23371, 0.95223
Dipole moment mu (Debye): 2.0075
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1321.2195
Zero-point vibrational energy (Hartree): 0.206644
Internal energy at 0 K (Hartree): -425.433665
Internal energy at 298.15 K (Hartree): -425.424187
Enthalpy at 298.15 K (Hartree): -425.423243
Free energy at 298.15 K (Hartree): -425.467568
Heat capacity at 298.15 K (cal/mol K): 36.387
Atomization energy at 0 K (kcal/mol): -2116.7641870291
Atomization energy at 298.15 K (kcal/mol): -2131.2577624021
Atomization enthalpy at 298.15 K (kcal/mol): -2144.29865444
Atomization free energy at 298.15 K (kcal/mol): -1961.7857792631