Molecule SMILES: CC1C2OCC1(O)CO2
Rotational constants A, B, C (GHz): 2.15534, 1.96894, 1.56179
Dipole moment mu (Debye): 1.8904
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 958.6579
Zero-point vibrational energy (Hartree): 0.16028
Internal energy at 0 K (Hartree): -460.164663
Internal energy at 298.15 K (Hartree): -460.156728
Enthalpy at 298.15 K (Hartree): -460.155783
Free energy at 298.15 K (Hartree): -460.196547
Heat capacity at 298.15 K (cal/mol K): 31.481
Atomization energy at 0 K (kcal/mol): -1811.9723980761
Atomization energy at 298.15 K (kcal/mol): -1823.879381351
Atomization enthalpy at 298.15 K (kcal/mol): -1834.54766186
Atomization free energy at 298.15 K (kcal/mol): -1682.2129495111