Molecule SMILES: OC1CC2CCC=CC12
Rotational constants A, B, C (GHz): 2.63462, 1.56296, 1.30937
Dipole moment mu (Debye): 1.4468
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1072.8696
Zero-point vibrational energy (Hartree): 0.184828
Internal energy at 0 K (Hartree): -387.094806
Internal energy at 298.15 K (Hartree): -387.086708
Enthalpy at 298.15 K (Hartree): -387.085764
Free energy at 298.15 K (Hartree): -387.127263
Heat capacity at 298.15 K (cal/mol K): 32.25
Atomization energy at 0 K (kcal/mol): -2041.1455874751
Atomization energy at 298.15 K (kcal/mol): -2054.7286472891
Atomization enthalpy at 298.15 K (kcal/mol): -2066.583547317
Atomization free energy at 298.15 K (kcal/mol): -1898.886787139