Molecule SMILES: CC1(CCC1)C2(CC2)C
Rotational constants A, B, C (GHz): 2.62844, 1.31816, 1.13627
Dipole moment mu (Debye): 0.0752
Isotropic polarizability alpha (Bohr^3): 91.78
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1250.0499
Zero-point vibrational energy (Hartree): 0.228906
Internal energy at 0 K (Hartree): -352.336064
Internal energy at 298.15 K (Hartree): -352.326543
Enthalpy at 298.15 K (Hartree): -352.325599
Free energy at 298.15 K (Hartree): -352.369881
Heat capacity at 298.15 K (cal/mol K): 38.374
Atomization energy at 0 K (kcal/mol): -2328.5277667321
Atomization energy at 298.15 K (kcal/mol): -2344.7727197241
Atomization enthalpy at 298.15 K (kcal/mol): -2358.999603772
Atomization free energy at 298.15 K (kcal/mol): -2160.6364787641