Molecule SMILES: OC1CC2CC1CO2
Rotational constants A, B, C (GHz): 3.2843, 2.12811, 1.95682
Dipole moment mu (Debye): 1.125
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 785.0114
Zero-point vibrational energy (Hartree): 0.156682
Internal energy at 0 K (Hartree): -384.947579
Internal energy at 298.15 K (Hartree): -384.940947
Enthalpy at 298.15 K (Hartree): -384.940003
Free energy at 298.15 K (Hartree): -384.978156
Heat capacity at 298.15 K (cal/mol K): 26.817
Atomization energy at 0 K (kcal/mol): -1716.2741380311
Atomization energy at 298.15 K (kcal/mol): -1728.1102127891
Atomization enthalpy at 298.15 K (kcal/mol): -1738.186752311
Atomization free energy at 298.15 K (kcal/mol): -1595.0776772801