Molecule SMILES: CC1(CCO)OC1CO
Rotational constants A, B, C (GHz): 3.93882, 0.71847, 0.66665
Dipole moment mu (Debye): 2.2943
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1716.157
Zero-point vibrational energy (Hartree): 0.179529
Internal energy at 0 K (Hartree): -461.33446
Internal energy at 298.15 K (Hartree): -461.323591
Enthalpy at 298.15 K (Hartree): -461.322647
Free energy at 298.15 K (Hartree): -461.371478
Heat capacity at 298.15 K (cal/mol K): 38.285
Atomization energy at 0 K (kcal/mol): -1918.1789238351
Atomization energy at 298.15 K (kcal/mol): -1930.0219011921
Atomization enthalpy at 298.15 K (kcal/mol): -1941.8768012201
Atomization free energy at 298.15 K (kcal/mol): -1778.2701447041