Molecule SMILES: CC1OC(CCO)C1=O
Rotational constants A, B, C (GHz): 2.93495, 0.87498, 0.77153
Dipole moment mu (Debye): 2.2665
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1524.9505
Zero-point vibrational energy (Hartree): 0.156351
Internal energy at 0 K (Hartree): -460.158571
Internal energy at 298.15 K (Hartree): -460.148586
Enthalpy at 298.15 K (Hartree): -460.147642
Free energy at 298.15 K (Hartree): -460.194515
Heat capacity at 298.15 K (cal/mol K): 34.889
Atomization energy at 0 K (kcal/mol): -1808.1496132481
Atomization energy at 298.15 K (kcal/mol): -1818.7702030731
Atomization enthalpy at 298.15 K (kcal/mol): -1829.439111091
Atomization free energy at 298.15 K (kcal/mol): -1680.9378512231