Molecule SMILES: CCC12CC(C1)C2(C)C
Rotational constants A, B, C (GHz): 2.39323, 1.27809, 1.20255
Dipole moment mu (Debye): 0.2356
Isotropic polarizability alpha (Bohr^3): 93.15
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3576
Electronic spatial extent r2 (Bohr^2): 1270.4616
Zero-point vibrational energy (Hartree): 0.228298
Internal energy at 0 K (Hartree): -352.316434
Internal energy at 298.15 K (Hartree): -352.306522
Enthalpy at 298.15 K (Hartree): -352.305578
Free energy at 298.15 K (Hartree): -352.35083
Heat capacity at 298.15 K (cal/mol K): 38.619
Atomization energy at 0 K (kcal/mol): -2316.2097650621
Atomization energy at 298.15 K (kcal/mol): -2332.2093620351
Atomization enthalpy at 298.15 K (kcal/mol): -2346.436246083
Atomization free energy at 298.15 K (kcal/mol): -2148.681804805