Molecule SMILES: CC1(OCCO1)C1CO1
Rotational constants A, B, C (GHz): 2.63356, 1.47854, 1.27617
Dipole moment mu (Debye): 2.5519
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1076.1518
Zero-point vibrational energy (Hartree): 0.158115
Internal energy at 0 K (Hartree): -460.140996
Internal energy at 298.15 K (Hartree): -460.132284
Enthalpy at 298.15 K (Hartree): -460.13134
Free energy at 298.15 K (Hartree): -460.175051
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1797.1211425731
Atomization energy at 298.15 K (kcal/mol): -1808.540551355
Atomization enthalpy at 298.15 K (kcal/mol): -1819.209459373
Atomization free energy at 298.15 K (kcal/mol): -1668.724016047