Molecule SMILES: CC1CCC1C(C)(C)C
Rotational constants A, B, C (GHz): 2.29652, 1.23359, 1.0528
Dipole moment mu (Debye): 0.1101
Isotropic polarizability alpha (Bohr^3): 95.32
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3446
Electronic spatial extent r2 (Bohr^2): 1366.0525
Zero-point vibrational energy (Hartree): 0.250804
Internal energy at 0 K (Hartree): -353.557365
Internal energy at 298.15 K (Hartree): -353.546613
Enthalpy at 298.15 K (Hartree): -353.545669
Free energy at 298.15 K (Hartree): -353.592196
Heat capacity at 298.15 K (cal/mol K): 42.017
Atomization energy at 0 K (kcal/mol): -2467.053516027
Atomization energy at 298.15 K (kcal/mol): -2484.3031109281
Atomization enthalpy at 298.15 K (kcal/mol): -2499.715986986
Atomization free energy at 298.15 K (kcal/mol): -2286.4275604131