Molecule SMILES: CC1CC2(O)CCC12
Rotational constants A, B, C (GHz): 3.26591, 1.84134, 1.46242
Dipole moment mu (Debye): 1.1851
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 945.5003
Zero-point vibrational energy (Hartree): 0.176754
Internal energy at 0 K (Hartree): -348.982303
Internal energy at 298.15 K (Hartree): -348.974199
Enthalpy at 298.15 K (Hartree): -348.973254
Free energy at 298.15 K (Hartree): -349.014398
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1874.396993396
Atomization energy at 298.15 K (kcal/mol): -1887.0871079031
Atomization enthalpy at 298.15 K (kcal/mol): -1898.349011926
Atomization free energy at 298.15 K (kcal/mol): -1741.0381532071