Molecule SMILES: OC1CC2CC1(O)CO2
Rotational constants A, B, C (GHz): 2.48094, 1.85471, 1.38764
Dipole moment mu (Debye): 2.8215
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 973.0801
Zero-point vibrational energy (Hartree): 0.160921
Internal energy at 0 K (Hartree): -460.169563
Internal energy at 298.15 K (Hartree): -460.16186
Enthalpy at 298.15 K (Hartree): -460.160916
Free energy at 298.15 K (Hartree): -460.201191
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1815.0471921761
Atomization energy at 298.15 K (kcal/mol): -1827.0997575391
Atomization enthalpy at 298.15 K (kcal/mol): -1837.768665557
Atomization free energy at 298.15 K (kcal/mol): -1685.1271013071