Molecule SMILES: CC1OC1C(O)CCO
Rotational constants A, B, C (GHz): 3.25028, 0.74726, 0.68936
Dipole moment mu (Debye): 1.7007
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1702.8808
Zero-point vibrational energy (Hartree): 0.179397
Internal energy at 0 K (Hartree): -461.332959
Internal energy at 298.15 K (Hartree): -461.322147
Enthalpy at 298.15 K (Hartree): -461.321203
Free energy at 298.15 K (Hartree): -461.369813
Heat capacity at 298.15 K (cal/mol K): 38.146
Atomization energy at 0 K (kcal/mol): -1917.2370328261
Atomization energy at 298.15 K (kcal/mol): -1929.115778196
Atomization enthalpy at 298.15 K (kcal/mol): -1940.9706782241
Atomization free energy at 298.15 K (kcal/mol): -1777.2253422191