Molecule SMILES: OC1CC2(CO2)C11CC1
Rotational constants A, B, C (GHz): 2.45045, 1.56115, 1.14837
Dipole moment mu (Debye): 0.8765
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1109.411
Zero-point vibrational energy (Hartree): 0.15812
Internal energy at 0 K (Hartree): -422.974542
Internal energy at 298.15 K (Hartree): -422.966085
Enthalpy at 298.15 K (Hartree): -422.965141
Free energy at 298.15 K (Hartree): -423.007566
Heat capacity at 298.15 K (cal/mol K): 32.889
Atomization energy at 0 K (kcal/mol): -1829.34561225
Atomization energy at 298.15 K (kcal/mol): -1840.925663336
Atomization enthalpy at 298.15 K (kcal/mol): -1851.594571354
Atomization free energy at 298.15 K (kcal/mol): -1700.5575476171