Molecule SMILES: CC1(CC(C1)C2CC2)C
Rotational constants A, B, C (GHz): 3.85009, 0.82131, 0.81552
Dipole moment mu (Debye): 0.0391
Isotropic polarizability alpha (Bohr^3): 93.88
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3453
Electronic spatial extent r2 (Bohr^2): 1603.8974
Zero-point vibrational energy (Hartree): 0.228375
Internal energy at 0 K (Hartree): -352.34443
Internal energy at 298.15 K (Hartree): -352.334602
Enthalpy at 298.15 K (Hartree): -352.333658
Free energy at 298.15 K (Hartree): -352.379025
Heat capacity at 298.15 K (cal/mol K): 38.398
Atomization energy at 0 K (kcal/mol): -2333.777507026
Atomization energy at 298.15 K (kcal/mol): -2349.8298147551
Atomization enthalpy at 298.15 K (kcal/mol): -2364.056698803
Atomization free energy at 298.15 K (kcal/mol): -2166.3744210601