Molecule SMILES: CC1(CC1)C
Rotational constants A, B, C (GHz): 6.14183, 5.17679, 3.79297
Dipole moment mu (Debye): 0.1068
Isotropic polarizability alpha (Bohr^3): 52.92
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3526
Electronic spatial extent r2 (Bohr^2): 439.1643
Zero-point vibrational energy (Hartree): 0.137025
Internal energy at 0 K (Hartree): -196.409349
Internal energy at 298.15 K (Hartree): -196.403398
Enthalpy at 298.15 K (Hartree): -196.402453
Free energy at 298.15 K (Hartree): -196.437676
Heat capacity at 298.15 K (cal/mol K): 22.258
Atomization energy at 0 K (kcal/mol): -1363.425827331
Atomization energy at 298.15 K (kcal/mol): -1373.022949977
Atomization enthalpy at 298.15 K (kcal/mol): -1381.321756502
Atomization free energy at 298.15 K (kcal/mol): -1268.710873889