Molecule SMILES: C1CC1OCC(=O)CO
Rotational constants A, B, C (GHz): 4.04116, 0.72969, 0.65271
Dipole moment mu (Debye): 3.73
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1705.2921
Zero-point vibrational energy (Hartree): 0.156079
Internal energy at 0 K (Hartree): -460.144879
Internal energy at 298.15 K (Hartree): -460.135068
Enthalpy at 298.15 K (Hartree): -460.134124
Free energy at 298.15 K (Hartree): -460.18153
Heat capacity at 298.15 K (cal/mol K): 34.619
Atomization energy at 0 K (kcal/mol): -1799.5577600201
Atomization energy at 298.15 K (kcal/mol): -1810.287536411
Atomization enthalpy at 298.15 K (kcal/mol): -1820.956444429
Atomization free energy at 298.15 K (kcal/mol): -1672.789646858