Molecule SMILES: OCC1C2CC1(O)CO2
Rotational constants A, B, C (GHz): 2.54802, 1.42393, 1.12127
Dipole moment mu (Debye): 2.5254
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1129.8231
Zero-point vibrational energy (Hartree): 0.159205
Internal energy at 0 K (Hartree): -460.122027
Internal energy at 298.15 K (Hartree): -460.113544
Enthalpy at 298.15 K (Hartree): -460.1126
Free energy at 298.15 K (Hartree): -460.155166
Heat capacity at 298.15 K (cal/mol K): 32.753
Atomization energy at 0 K (kcal/mol): -1785.2179243521
Atomization energy at 298.15 K (kcal/mol): -1796.7810326951
Atomization enthalpy at 298.15 K (kcal/mol): -1807.449940713
Atomization free energy at 298.15 K (kcal/mol): -1656.2459995821