Molecule SMILES: OC12CC3CC1CC23
Rotational constants A, B, C (GHz): 3.24476, 2.56828, 2.04426
Dipole moment mu (Debye): 1.2665
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 747.4603
Zero-point vibrational energy (Hartree): 0.156366
Internal energy at 0 K (Hartree): -347.771502
Internal energy at 298.15 K (Hartree): -347.765318
Enthalpy at 298.15 K (Hartree): -347.764374
Free energy at 298.15 K (Hartree): -347.801216
Heat capacity at 298.15 K (cal/mol K): 26.404
Atomization energy at 0 K (kcal/mol): -1742.460088601
Atomization energy at 298.15 K (kcal/mol): -1754.5779149
Atomization enthalpy at 298.15 K (kcal/mol): -1764.6544544219
Atomization free energy at 298.15 K (kcal/mol): -1620.978111255