Molecule SMILES: CCC1(CCC1)C(C)C
Rotational constants A, B, C (GHz): 1.71174, 1.57331, 1.08205
Dipole moment mu (Debye): 0.1196
Isotropic polarizability alpha (Bohr^3): 94.72
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3492
Electronic spatial extent r2 (Bohr^2): 1340.9691
Zero-point vibrational energy (Hartree): 0.251572
Internal energy at 0 K (Hartree): -353.556576
Internal energy at 298.15 K (Hartree): -353.545948
Enthalpy at 298.15 K (Hartree): -353.545004
Free energy at 298.15 K (Hartree): -353.591451
Heat capacity at 298.15 K (cal/mol K): 41.293
Atomization energy at 0 K (kcal/mol): -2466.5584114261
Atomization energy at 298.15 K (kcal/mol): -2483.8858174431
Atomization enthalpy at 298.15 K (kcal/mol): -2499.298693501
Atomization free energy at 298.15 K (kcal/mol): -2285.9600662081