Molecule SMILES: OC12CCC(CC1)CC2
Rotational constants A, B, C (GHz): 2.42771, 1.56643, 1.56324
Dipole moment mu (Debye): 1.4438
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1046.4225
Zero-point vibrational energy (Hartree): 0.209654
Internal energy at 0 K (Hartree): -388.327906
Internal energy at 298.15 K (Hartree): -388.319803
Enthalpy at 298.15 K (Hartree): -388.318859
Free energy at 298.15 K (Hartree): -388.360415
Heat capacity at 298.15 K (cal/mol K): 33.34
Atomization energy at 0 K (kcal/mol): -2187.075315461
Atomization energy at 298.15 K (kcal/mol): -2202.432343218
Atomization enthalpy at 298.15 K (kcal/mol): -2215.473235256
Atomization free energy at 298.15 K (kcal/mol): -2031.4781838211