Molecule SMILES: OC1C2CCC1(O)CO2
Rotational constants A, B, C (GHz): 2.16786, 1.94251, 1.56814
Dipole moment mu (Debye): 2.2996
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 951.4717
Zero-point vibrational energy (Hartree): 0.160798
Internal energy at 0 K (Hartree): -460.165561
Internal energy at 298.15 K (Hartree): -460.157693
Enthalpy at 298.15 K (Hartree): -460.156749
Free energy at 298.15 K (Hartree): -460.197264
Heat capacity at 298.15 K (cal/mol K): 31.774
Atomization energy at 0 K (kcal/mol): -1812.5359011581
Atomization energy at 298.15 K (kcal/mol): -1824.484927536
Atomization enthalpy at 298.15 K (kcal/mol): -1835.153835554
Atomization free energy at 298.15 K (kcal/mol): -1682.6628734641