Molecule SMILES: CC1OC2CC3CC12C3
Rotational constants A, B, C (GHz): 3.15214, 1.5488, 1.32756
Dipole moment mu (Debye): 1.6898
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1052.248
Zero-point vibrational energy (Hartree): 0.184614
Internal energy at 0 K (Hartree): -387.034591
Internal energy at 298.15 K (Hartree): -387.027192
Enthalpy at 298.15 K (Hartree): -387.026248
Free energy at 298.15 K (Hartree): -387.065974
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -2003.36013304
Atomization energy at 298.15 K (kcal/mol): -2017.381821645
Atomization enthalpy at 298.15 K (kcal/mol): -2029.236721673
Atomization free energy at 298.15 K (kcal/mol): -1860.427388038