Molecule SMILES: CC1(C)OCCC1O
Rotational constants A, B, C (GHz): 2.39508, 2.26759, 1.60708
Dipole moment mu (Debye): 2.0809
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 913.1488
Zero-point vibrational energy (Hartree): 0.176085
Internal energy at 0 K (Hartree): -386.15232
Internal energy at 298.15 K (Hartree): -386.143442
Enthalpy at 298.15 K (Hartree): -386.142498
Free energy at 298.15 K (Hartree): -386.185343
Heat capacity at 298.15 K (cal/mol K): 33.272
Atomization energy at 0 K (kcal/mol): -1844.408338286
Atomization energy at 298.15 K (kcal/mol): -1856.612133318
Atomization enthalpy at 298.15 K (kcal/mol): -1867.87466485
Atomization free energy at 298.15 K (kcal/mol): -1711.375802777