Molecule SMILES: CCC1C(C)CC1(C)C
Rotational constants A, B, C (GHz): 1.95009, 1.30005, 1.0246
Dipole moment mu (Debye): 0.0528
Isotropic polarizability alpha (Bohr^3): 95.57
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3439
Electronic spatial extent r2 (Bohr^2): 1405.8273
Zero-point vibrational energy (Hartree): 0.250565
Internal energy at 0 K (Hartree): -353.564469
Internal energy at 298.15 K (Hartree): -353.55349
Enthalpy at 298.15 K (Hartree): -353.552546
Free energy at 298.15 K (Hartree): -353.599573
Heat capacity at 298.15 K (cal/mol K): 42.247
Atomization energy at 0 K (kcal/mol): -2471.511339963
Atomization energy at 298.15 K (kcal/mol): -2488.6184903211
Atomization enthalpy at 298.15 K (kcal/mol): -2504.031366379
Atomization free energy at 298.15 K (kcal/mol): -2291.0566943061